21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C174H109N13O4S — CID 159160186

IUPAC21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2cc(-c3ccc4ccc5cccnc5c4n3)ccc2n1-c1ccccc1.CCc1nc2ccccc2n1-c1cccc(-n2c3ccccc3c3c4c(c5oc6ccccc6c5c32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c1.c1cc(-c2cn3ccccc3n2)cc(-n2c3ccccc3c3c4c5ccccc5oc4c4sc5ccccc5c4c32)c1.c1ccc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)n2)nc1
InChIInChI=1S/C52H35N3O.C51H34N4.C37H21N3OS.C34H19N3O2/c1-2-45-53-41-28-13-15-30-43(41)54(45)35-22-17-23-36(32-35)55-42-29-14-10-25-38(42)47-46-37-24-9-12-27-40(37)52(33-18-5-3-6-19-33,34-20-7-4-8-21-34)49(46)51-48(50(47)55)39-26-11-16-31-44(39)56-51;1-51(2)39-21-11-9-19-36(39)43-44-38-30-33(40-27-25-32-24-23-31-14-13-29-52-47(31)48(32)53-40)26-28-42(38)54(34-15-5-3-6-16-34)49(44)45-37-20-10-12-22-41(37)55(50(45)46(43)51)35-17-7-4-8-18-35;1-4-15-28-24(12-1)32-33-25-13-2-5-16-29(25)41-36(33)37-34(26-14-3-6-17-30(26)42-37)35(32)40(28)23-11-9-10-22(20-23)27-21-39-19-8-7-18-31(39)38-27;1-4-15-25-20(10-1)31-32(37(25)28-18-9-14-24(36-28)23-13-7-8-19-35-23)34-30(22-12-3-6-17-27(22)39-34)29-21-11-2-5-16-26(21)38-33(29)31/h3-32H,2H2,1H3;3-30H,1-2H3;1-21H;1-19H
InChIKeyKKJUDEVGJJHPDE-UHFFFAOYSA-N
MW2477.94 g/mol
LogP45.30
Rot. Bonds12

About 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 159160186) has the molecular formula C174H109N13O4S and a molecular weight of 2477.94 g/mol. Its IUPAC name is 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

Compound Name21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
PubChem CID159160186
Molecular FormulaC174H109N13O4S
Molecular Weight2477.94 g/mol
Exact Mass2475.84
IUPAC Name21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2cc(-c3ccc4ccc5cccnc5c4n3)ccc2n1-c1ccccc1.CCc1nc2ccccc2n1-c1cccc(-n2c3ccccc3c3c4c(c5oc6ccccc6c5c32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c1.c1cc(-c2cn3ccccc3n2)cc(-n2c3ccccc3c3c4c5ccccc5oc4c4sc5ccccc5c4c32)c1.c1ccc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)n2)nc1
InChIInChI=1S/C52H35N3O.C51H34N4.C37H21N3OS.C34H19N3O2/c1-2-45-53-41-28-13-15-30-43(41)54(45)35-22-17-23-36(32-35)55-42-29-14-10-25-38(42)47-46-37-24-9-12-27-40(37)52(33-18-5-3-6-19-33,34-20-7-4-8-21-34)49(46)51-48(50(47)55)39-26-11-16-31-44(39)56-51;1-51(2)39-21-11-9-19-36(39)43-44-38-30-33(40-27-25-32-24-23-31-14-13-29-52-47(31)48(32)53-40)26-28-42(38)54(34-15-5-3-6-16-34)49(44)45-37-20-10-12-22-41(37)55(50(45)46(43)51)35-17-7-4-8-18-35;1-4-15-28-24(12-1)32-33-25-13-2-5-16-29(25)41-36(33)37-34(26-14-3-6-17-30(26)42-37)35(32)40(28)23-11-9-10-22(20-23)27-21-39-19-8-7-18-31(39)38-27;1-4-15-25-20(10-1)31-32(37(25)28-18-9-14-24(36-28)23-13-7-8-19-35-23)34-30(22-12-3-6-17-27(22)39-34)29-21-11-2-5-16-26(21)38-33(29)31/h3-32H,2H2,1H3;3-30H,1-2H3;1-21H;1-19H
InChIKeyKKJUDEVGJJHPDE-UHFFFAOYSA-N
XLogP45.30
TPSA163.89 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002477.94
LogP ≤ 545.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene with MolForge

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Related Compounds

2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile;2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 157432745
CID 158817711
CID 158817711
12-[3-([1]Benzofuro[2,3-a]carbazol-12-yl)-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole;2,6-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2,6-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;9-[3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-di(pyrimidin-2-yl)carbazole;9-[2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole;3-[2-isocyano-6-(trifluoromethyl)phenyl]-2,6-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 160542497
2,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-(5-methylindolo[3,2-c]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,5-bis(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-[2-methyl-6-(trifluoromethyl)phenyl]-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 160830901
CID 161364197
CID 161364197
CID 161583435
CID 161583435
CID 157050890
CID 157050890
CID 157059270
CID 157059270
CID 157059656
CID 157059656
2-N-dibenzofuran-2-yl-7-N-dibenzothiophen-4-yl-2-N,4-N,4-N,7-N-tetraphenylphenoxathiine-2,4,7-triamine;10-N-dibenzofuran-4-yl-8-N-(11,11-dimethylbenzo[b]fluoren-3-yl)-8-N,10-N-diphenylbenzo[a]phenoxathiine-8,10-diamine;1-N-dibenzofuran-1-yl-1-N,4-N,7-N,7-N-tetraphenyl-4-N-(9-phenylcarbazol-3-yl)phenoxathiine-1,4,7-triamine;6-[8-(N-dibenzothiophen-2-ylanilino)thianthren-2-yl]-N,N-diphenyldibenzofuran-2-amine;2-N-dibenzothiophen-1-yl-2-N,4-N-diphenyl-4-N-pyridin-2-ylphenoxathiine-2,4-diamine;3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenylthianthrene-1,3,8-triamine
CID 157059726
24,24-Dimethyl-3-(4-phenylquinazolin-2-yl)-3,12,15-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-phenyl-3-(4-phenylquinazolin-2-yl)-3,12,14,24-tetrazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4-phenylquinazolin-2-yl)-3-oxa-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4-phenylquinazolin-2-yl)-3-thia-12,15,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 157065558
N-[4-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-16-azanonacyclo[18.16.0.02,18.03,8.09,17.010,15.022,35.023,28.029,34]hexatriaconta-1(20),2(18),3,5,7,9(17),10(15),11,13,21,23,25,27,29,31,33,35-heptadecaen-12-yl]phenyl]-2,5-diphenyl-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-[16-(4-phenyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)-19-oxa-16-azanonacyclo[18.16.0.02,18.03,8.09,17.010,15.022,35.023,28.029,34]hexatriaconta-1(20),2(18),3,5,7,9(17),10(15),11,13,21,23,25,27,29,31,33,35-heptadecaen-12-yl]phenyl]phenanthren-2-amine;N-phenyl-N-pyren-4-yl-29-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)-32-thia-29-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.022,30.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22(30),23(28),24,26-pentadecaen-26-amine
CID 157071370

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The IUPAC name of 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 159160186) is 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.
What is the SMILES notation for 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The canonical SMILES for 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2cc(-c3ccc4ccc5cccnc5c4n3)ccc2n1-c1ccccc1.CCc1nc2ccccc2n1-c1cccc(-n2c3ccccc3c3c4c(c5oc6ccccc6c5c32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c1.c1cc(-c2cn3ccccc3n2)cc(-n2c3ccccc3c3c4c5ccccc5oc4c4sc5ccccc5c4c32)c1.c1ccc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5c5c6ccccc6oc5c43)n2)nc1.
What is the InChIKey of 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
The InChIKey is KKJUDEVGJJHPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O.C51H34N4.C37H21N3OS.C34H19N3O2/c1-2-45-53-41-28-13-15-30-43(41)54(45)35-22-17-23-36(32-35)55-42-29-14-10-25-38(42)47-46-37-24-9-12-27-40(37)52(33-18-5-3-6-19-33,34-20-7-4-8-21-34)49(46)51-48(50(47)55)39-26-11-16-31-44(39)56-51;1-51(2)39-21-11-9-19-36(39)43-44-38-30-33(40-27-25-32-24-23-31-14-13-29-52-47(31)48(32)53-40)26-28-42(38)54(34-15-5-3-6-16-34)49(44)45-37-20-10-12-22-41(37)55(50(45)46(43)51)35-17-7-4-8-18-35;1-4-15-28-24(12-1)32-33-25-13-2-5-16-29(25)41-36(33)37-34(26-14-3-6-17-30(26)42-37)35(32)40(28)23-11-9-10-22(20-23)27-21-39-19-8-7-18-31(39)38-27;1-4-15-25-20(10-1)31-32(37(25)28-18-9-14-24(36-28)23-13-7-8-19-35-23)34-30(22-12-3-6-17-27(22)39-34)29-21-11-2-5-16-26(21)38-33(29)31/h3-32H,2H2,1H3;3-30H,1-2H3;1-21H;1-19H.
What are the key properties of 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?
21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 2477.94 g/mol, XLogP of 45.30, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-5-(1,10-phenanthrolin-2-yl)-9,18-diphenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2-ethylbenzimidazol-1-yl)phenyl]-21,21-diphenyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;18-(6-pyridin-2-yl-2-pyridinyl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 159160186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).