1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate

C276H355N27O29+2 — CID 158238880

IUPAC1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2CN(C)C)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2COC(C)=O)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c(cc6ccccc6c25)C4(CC)CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCOC(=O)c1[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCc1c(C=O)[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C=O)c(CC)c2CC)c1CC.CCc1c[nH]c(C(c2ccccc2CN(C)C)c2[nH]cc(CC)c2CC)c1CC.CN(C)Cc1ccccc1C=O.COC(=O)CCc1c(C)c[nH]c1Cc1[nH]cc(C)c1CCC(=O)OC.[H+].[H+]
InChIInChI=1S/C47H57N5O4.C47H54N4O6.C45H50N4O4.C32H45N3O4.C28H37N3O2.C26H37N3.C19H26N2O4.2C11H17NO2.C10H13NO/c1-11-30-32(13-3)46-45(36-18-16-15-17-29(36)26-52(7)8)47-33(14-4)31(12-2)40(51-47)24-38-28(6)35(20-22-44(54)56-10)42(49-38)25-41-34(19-21-43(53)55-9)27(5)37(48-41)23-39(30)50-46;1-10-30-32(12-3)46-45(36-17-15-14-16-29(36)25-57-28(7)52)47-33(13-4)31(11-2)40(51-47)23-38-27(6)35(19-21-44(54)56-9)42(49-38)24-41-34(18-20-43(53)55-8)26(5)37(48-41)22-39(30)50-46;1-9-28-29(10-2)43-42-32-16-14-13-15-27(32)21-33-44(42)49-39(45(33,11-3)12-4)24-35-26(6)31(18-20-41(51)53-8)38(47-35)23-37-30(17-19-40(50)52-7)25(5)34(46-37)22-36(28)48-43;1-9-21-23(11-3)29(31(36)38-13-5)33-27(21)26(25-18-16-15-17-20(25)19-35(7)8)28-22(10-2)24(12-4)30(34-28)32(37)39-14-6;1-7-19-21(9-3)27(29-24(19)16-32)26(23-14-12-11-13-18(23)15-31(5)6)28-22(10-4)20(8-2)25(17-33)30-28;1-7-18-15-27-25(21(18)9-3)24(26-22(10-4)19(8-2)16-28-26)23-14-12-11-13-20(23)17-29(5)6;1-12-10-20-16(14(12)5-7-18(22)24-3)9-17-15(13(2)11-21-17)6-8-19(23)25-4;2*1-4-8-7-12-10(9(8)5-2)11(13)14-6-3;1-11(2)7-9-5-3-4-6-10(9)8-12/h15-18,23-25,48-49H,11-14,19-22,26H2,1-10H3;14-17,22-24,48-49H,10-13,18-21,25H2,1-9H3;13-16,21-24,46-47H,9-12,17-20H2,1-8H3;15-18,26,33-34H,9-14,19H2,1-8H3;11-14,16-17,26,29-30H,7-10,15H2,1-6H3;11-16,24,27-28H,7-10,17H2,1-6H3;10-11,20-21H,5-9H2,1-4H3;2*7,12H,4-6H2,1-3H3;3-6,8H,7H2,1-2H3/p+2/b37-23-,38-24-,39-23-,40-24-,41-25-,42-25-,46-45-,47-45-;37-22-,38-23-,39-22-,40-23-,41-24-,42-24-,46-45-,47-45-;34-22-,35-24-,36-22-,37-23-,38-23-,39-24-,43-42-;;;;;;;
InChIKeyFOYBMYGVZKQJNJ-IMHNZSENSA-P
MW4515.04 g/mol
LogP57.61
Rot. Bonds88

About 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate

1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate (PubChem CID 158238880) has the molecular formula C276H355N27O29+2 and a molecular weight of 4515.04 g/mol. Its IUPAC name is 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate.

Molecular Properties

Compound Name1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate
PubChem CID158238880
Molecular FormulaC276H355N27O29+2
Molecular Weight4515.04 g/mol
Exact Mass4511.71
IUPAC Name1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2CN(C)C)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2COC(C)=O)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c(cc6ccccc6c25)C4(CC)CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCOC(=O)c1[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCc1c(C=O)[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C=O)c(CC)c2CC)c1CC.CCc1c[nH]c(C(c2ccccc2CN(C)C)c2[nH]cc(CC)c2CC)c1CC.CN(C)Cc1ccccc1C=O.COC(=O)CCc1c(C)c[nH]c1Cc1[nH]cc(C)c1CCC(=O)OC.[H+].[H+]
InChIInChI=1S/C47H57N5O4.C47H54N4O6.C45H50N4O4.C32H45N3O4.C28H37N3O2.C26H37N3.C19H26N2O4.2C11H17NO2.C10H13NO/c1-11-30-32(13-3)46-45(36-18-16-15-17-29(36)26-52(7)8)47-33(14-4)31(12-2)40(51-47)24-38-28(6)35(20-22-44(54)56-10)42(49-38)25-41-34(19-21-43(53)55-9)27(5)37(48-41)23-39(30)50-46;1-10-30-32(12-3)46-45(36-17-15-14-16-29(36)25-57-28(7)52)47-33(13-4)31(11-2)40(51-47)23-38-27(6)35(19-21-44(54)56-9)42(49-38)24-41-34(18-20-43(53)55-8)26(5)37(48-41)22-39(30)50-46;1-9-28-29(10-2)43-42-32-16-14-13-15-27(32)21-33-44(42)49-39(45(33,11-3)12-4)24-35-26(6)31(18-20-41(51)53-8)38(47-35)23-37-30(17-19-40(50)52-7)25(5)34(46-37)22-36(28)48-43;1-9-21-23(11-3)29(31(36)38-13-5)33-27(21)26(25-18-16-15-17-20(25)19-35(7)8)28-22(10-2)24(12-4)30(34-28)32(37)39-14-6;1-7-19-21(9-3)27(29-24(19)16-32)26(23-14-12-11-13-18(23)15-31(5)6)28-22(10-4)20(8-2)25(17-33)30-28;1-7-18-15-27-25(21(18)9-3)24(26-22(10-4)19(8-2)16-28-26)23-14-12-11-13-20(23)17-29(5)6;1-12-10-20-16(14(12)5-7-18(22)24-3)9-17-15(13(2)11-21-17)6-8-19(23)25-4;2*1-4-8-7-12-10(9(8)5-2)11(13)14-6-3;1-11(2)7-9-5-3-4-6-10(9)8-12/h15-18,23-25,48-49H,11-14,19-22,26H2,1-10H3;14-17,22-24,48-49H,10-13,18-21,25H2,1-9H3;13-16,21-24,46-47H,9-12,17-20H2,1-8H3;15-18,26,33-34H,9-14,19H2,1-8H3;11-14,16-17,26,29-30H,7-10,15H2,1-6H3;11-16,24,27-28H,7-10,17H2,1-6H3;10-11,20-21H,5-9H2,1-4H3;2*7,12H,4-6H2,1-3H3;3-6,8H,7H2,1-2H3/p+2/b37-23-,38-24-,39-23-,40-24-,41-25-,42-25-,46-45-,47-45-;37-22-,38-23-,39-22-,40-23-,41-24-,42-24-,46-45-,47-45-;34-22-,35-24-,36-22-,37-23-,38-23-,39-24-,43-42-;;;;;;;
InChIKeyFOYBMYGVZKQJNJ-IMHNZSENSA-P
XLogP57.61
TPSA739.29 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds88
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004515.04
LogP ≤ 557.61
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Analyze 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate?
The IUPAC name of 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate (CID 158238880) is 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate.
What is the SMILES notation for 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate?
The canonical SMILES for 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2CN(C)C)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2COC(C)=O)C(CC)=C4CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc5c(cc6ccccc6c25)C4(CC)CC)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.CCOC(=O)c1[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCOC(=O)c1[nH]cc(CC)c1CC.CCc1c(C=O)[nH]c(C(c2ccccc2CN(C)C)c2[nH]c(C=O)c(CC)c2CC)c1CC.CCc1c[nH]c(C(c2ccccc2CN(C)C)c2[nH]cc(CC)c2CC)c1CC.CN(C)Cc1ccccc1C=O.COC(=O)CCc1c(C)c[nH]c1Cc1[nH]cc(C)c1CCC(=O)OC.[H+].[H+].
What is the InChIKey of 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate?
The InChIKey is FOYBMYGVZKQJNJ-IMHNZSENSA-P. The full InChI is InChI=1S/C47H57N5O4.C47H54N4O6.C45H50N4O4.C32H45N3O4.C28H37N3O2.C26H37N3.C19H26N2O4.2C11H17NO2.C10H13NO/c1-11-30-32(13-3)46-45(36-18-16-15-17-29(36)26-52(7)8)47-33(14-4)31(12-2)40(51-47)24-38-28(6)35(20-22-44(54)56-10)42(49-38)25-41-34(19-21-43(53)55-9)27(5)37(48-41)23-39(30)50-46;1-10-30-32(12-3)46-45(36-17-15-14-16-29(36)25-57-28(7)52)47-33(13-4)31(11-2)40(51-47)23-38-27(6)35(19-21-44(54)56-9)42(49-38)24-41-34(18-20-43(53)55-8)26(5)37(48-41)22-39(30)50-46;1-9-28-29(10-2)43-42-32-16-14-13-15-27(32)21-33-44(42)49-39(45(33,11-3)12-4)24-35-26(6)31(18-20-41(51)53-8)38(47-35)23-37-30(17-19-40(50)52-7)25(5)34(46-37)22-36(28)48-43;1-9-21-23(11-3)29(31(36)38-13-5)33-27(21)26(25-18-16-15-17-20(25)19-35(7)8)28-22(10-2)24(12-4)30(34-28)32(37)39-14-6;1-7-19-21(9-3)27(29-24(19)16-32)26(23-14-12-11-13-18(23)15-31(5)6)28-22(10-4)20(8-2)25(17-33)30-28;1-7-18-15-27-25(21(18)9-3)24(26-22(10-4)19(8-2)16-28-26)23-14-12-11-13-20(23)17-29(5)6;1-12-10-20-16(14(12)5-7-18(22)24-3)9-17-15(13(2)11-21-17)6-8-19(23)25-4;2*1-4-8-7-12-10(9(8)5-2)11(13)14-6-3;1-11(2)7-9-5-3-4-6-10(9)8-12/h15-18,23-25,48-49H,11-14,19-22,26H2,1-10H3;14-17,22-24,48-49H,10-13,18-21,25H2,1-9H3;13-16,21-24,46-47H,9-12,17-20H2,1-8H3;15-18,26,33-34H,9-14,19H2,1-8H3;11-14,16-17,26,29-30H,7-10,15H2,1-6H3;11-16,24,27-28H,7-10,17H2,1-6H3;10-11,20-21H,5-9H2,1-4H3;2*7,12H,4-6H2,1-3H3;3-6,8H,7H2,1-2H3/p+2/b37-23-,38-24-,39-23-,40-24-,41-25-,42-25-,46-45-,47-45-;37-22-,38-23-,39-22-,40-23-,41-24-,42-24-,46-45-,47-45-;34-22-,35-24-,36-22-,37-23-,38-23-,39-24-,43-42-;;;;;;;.
What are the key properties of 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate?
1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate has a molecular weight of 4515.04 g/mol, XLogP of 57.61, 88 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(3,4-diethyl-1H-pyrrol-2-yl)methyl]phenyl]-N,N-dimethylmethanamine;5-[(3,4-diethyl-5-formyl-1H-pyrrol-2-yl)-[2-[(dimethylamino)methyl]phenyl]methyl]-3,4-diethyl-1H-pyrrole-2-carbaldehyde;2-[(dimethylamino)methyl]benzaldehyde;bis(ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate);ethyl 5-[[2-[(dimethylamino)methyl]phenyl]-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrole-2-carboxylate;hydron;methyl 3-[10-[2-(acetyloxymethyl)phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[10-[2-[(dimethylamino)methyl]phenyl]-7,8,12,13-tetraethyl-18-(3-methoxy-3-oxopropyl)-3,17-dimethyl-21,24-dihydroporphyrin-2-yl]propanoate;methyl 3-[2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate;methyl 3-[26,27,31,31-tetraethyl-17-(3-methoxy-3-oxopropyl)-16,22-dimethyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-21-yl]propanoate is sourced from PubChem (CID 158238880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).