CID 161041156

C193H240B4F6N23Na2O41P2PdS2+2 — CID 161041156

IUPAC—
SMILESC.C.CC(=O)O.CC(=O)O.COC(=O)CCC1=C(C(=O)OC)CC=C1.COC(=O)CCc1cc(-c2ccc[nH]2)[nH]c1C(=O)OC.COC(=O)CCc1ccn(C(=O)n2cccc2)c1C(=O)OC.C[N+](C)(C)CCCc1cc(-c2ccc[nH]2)[nH]c1C=O.Cc1c[nH]c(C(=O)O)c1.Cc1cc(C=Cc2ccc(OCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=Cc2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=O)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.NC(CS(=O)(=O)[O-])C(=O)O.O=C(O)n1cccc1.O=C([O-])CCCOc1ccc(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.P.[B].[CH3-].[Na+].[Na+].[Pd]
InChIInChI=1S/C35H42BF2N5O7S.C32H37BF2N4O3.C29H27O3P.C21H25BF2N4O.C15H21N3O.C15H16N2O5.C14H16N2O4.C11H14O4.C6H7NO2.C5H5NO2.C3H7NO5S.2C2H4O2.2CH4.CH3.B.2Na.H3P.Pd/c1-24-20-27(14-11-25-12-15-28(16-13-25)50-19-7-10-34(44)40-30(35(45)46)23-51(47,48)49)41-31(24)22-32-26(8-6-18-43(2,3)4)21-33(29-9-5-17-39-29)42(32)36(41,37)38;1-23-20-26(14-11-24-12-15-27(16-13-24)42-19-7-10-32(40)41)37-29(23)22-30-25(8-6-18-39(2,3)4)21-31(28-9-5-17-36-28)38(30)33(37,34)35;30-29(31)17-10-22-32-25-20-18-24(19-21-25)23-33(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28;1-15-11-17(14-29)26-19(15)13-20-16(7-6-10-28(2,3)4)12-21(18-8-5-9-25-18)27(20)22(26,23)24;1-18(2,3)9-5-6-12-10-14(17-15(12)11-19)13-7-4-8-16-13;1-21-12(18)6-5-11-7-10-17(13(11)14(19)22-2)15(20)16-8-3-4-9-16;1-19-12(17)6-5-9-8-11(10-4-3-7-15-10)16-13(9)14(18)20-2;1-14-10(12)7-6-8-4-3-5-9(8)11(13)15-2;1-4-2-5(6(8)9)7-3-4;7-5(8)6-3-1-2-4-6;4-2(3(5)6)1-10(7,8)9;2*1-2(3)4;;;;;;;;/h5,9,11-17,20-22,30,39H,6-8,10,18-19,23H2,1-4H3,(H2-,40,44,45,46,47,48,49);5,9,11-17,20-22,36H,6-8,10,18-19H2,1-4H3;1-9,11-16,18-21,23H,10,17,22H2,(H,30,31);5,8-9,11-14H,6-7,10H2,1-4H3;4,7-8,10-11H,5-6,9H2,1-3H3,(H-,16,17,19);3-4,7-10H,5-6H2,1-2H3;3-4,7-8,15-16H,5-6H2,1-2H3;3-4H,5-7H2,1-2H3;2-3,7H,1H3,(H,8,9);1-4H,(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9);2*1H3,(H,3,4);2*1H4;1H3;;;;1H3;/q;;;;;;;;;;;;;;;-1;;2*+1;;/p+1
InChIKeyXBEMQBVARBRUHM-UHFFFAOYSA-O
MW3973.88 g/mol
LogP20.30
Rot. Bonds66

About CID 161041156

CID 161041156 (PubChem CID 161041156) has the molecular formula C193H240B4F6N23Na2O41P2PdS2+2 and a molecular weight of 3973.88 g/mol.

Molecular Properties

Compound NameCID 161041156
PubChem CID161041156
Molecular FormulaC193H240B4F6N23Na2O41P2PdS2+2
Molecular Weight3973.88 g/mol
Exact Mass3971.54
IUPAC Name—
SMILESC.C.CC(=O)O.CC(=O)O.COC(=O)CCC1=C(C(=O)OC)CC=C1.COC(=O)CCc1cc(-c2ccc[nH]2)[nH]c1C(=O)OC.COC(=O)CCc1ccn(C(=O)n2cccc2)c1C(=O)OC.C[N+](C)(C)CCCc1cc(-c2ccc[nH]2)[nH]c1C=O.Cc1c[nH]c(C(=O)O)c1.Cc1cc(C=Cc2ccc(OCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=Cc2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=O)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.NC(CS(=O)(=O)[O-])C(=O)O.O=C(O)n1cccc1.O=C([O-])CCCOc1ccc(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.P.[B].[CH3-].[Na+].[Na+].[Pd]
InChIInChI=1S/C35H42BF2N5O7S.C32H37BF2N4O3.C29H27O3P.C21H25BF2N4O.C15H21N3O.C15H16N2O5.C14H16N2O4.C11H14O4.C6H7NO2.C5H5NO2.C3H7NO5S.2C2H4O2.2CH4.CH3.B.2Na.H3P.Pd/c1-24-20-27(14-11-25-12-15-28(16-13-25)50-19-7-10-34(44)40-30(35(45)46)23-51(47,48)49)41-31(24)22-32-26(8-6-18-43(2,3)4)21-33(29-9-5-17-39-29)42(32)36(41,37)38;1-23-20-26(14-11-24-12-15-27(16-13-24)42-19-7-10-32(40)41)37-29(23)22-30-25(8-6-18-39(2,3)4)21-31(28-9-5-17-36-28)38(30)33(37,34)35;30-29(31)17-10-22-32-25-20-18-24(19-21-25)23-33(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28;1-15-11-17(14-29)26-19(15)13-20-16(7-6-10-28(2,3)4)12-21(18-8-5-9-25-18)27(20)22(26,23)24;1-18(2,3)9-5-6-12-10-14(17-15(12)11-19)13-7-4-8-16-13;1-21-12(18)6-5-11-7-10-17(13(11)14(19)22-2)15(20)16-8-3-4-9-16;1-19-12(17)6-5-9-8-11(10-4-3-7-15-10)16-13(9)14(18)20-2;1-14-10(12)7-6-8-4-3-5-9(8)11(13)15-2;1-4-2-5(6(8)9)7-3-4;7-5(8)6-3-1-2-4-6;4-2(3(5)6)1-10(7,8)9;2*1-2(3)4;;;;;;;;/h5,9,11-17,20-22,30,39H,6-8,10,18-19,23H2,1-4H3,(H2-,40,44,45,46,47,48,49);5,9,11-17,20-22,36H,6-8,10,18-19H2,1-4H3;1-9,11-16,18-21,23H,10,17,22H2,(H,30,31);5,8-9,11-14H,6-7,10H2,1-4H3;4,7-8,10-11H,5-6,9H2,1-3H3,(H-,16,17,19);3-4,7-10H,5-6H2,1-2H3;3-4,7-8,15-16H,5-6H2,1-2H3;3-4H,5-7H2,1-2H3;2-3,7H,1H3,(H,8,9);1-4H,(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9);2*1H3,(H,3,4);2*1H4;1H3;;;;1H3;/q;;;;;;;;;;;;;;;-1;;2*+1;;/p+1
InChIKeyXBEMQBVARBRUHM-UHFFFAOYSA-O
XLogP20.30
TPSA872.38 Ų
H-Bond Donors17
H-Bond Acceptors41
Rotatable Bonds66
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003973.88
LogP ≤ 520.30
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1041

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Related Compounds

(2R)-3-[2-[5-carboxypentyl(methyl)azaniumyl]ethylamino]-2-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-3-oxopropane-1-sulfonate;(2R)-2-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-3-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-3-oxopropane-1-sulfonate;3-[12-[(E)-2-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium;tris(2,2,2-trifluoroacetate)
CID 158586230
3-[12-[(E)-2-[4-[4-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-(5-methyl-1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 59523599
3-[12-[2-[4-[4-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 90973627
3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 90952383
3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
CID 91581919
2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[6-[[2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 174019688
CID 158263508
CID 158263508
3-[12-[3-[[1-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 59523645
(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[9-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-8-oxononanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038797
3-[10-[3-[[3,9-dioxo-12-(pyridin-2-yldisulfanyl)-1-sulfododecan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl]propyl-trimethylazanium
CID 160940548
3-[12-[3-[[1-[2-[2-[4-[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl]-2-methoxy-5-nitrophenoxy]ethyl-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-10-methyl-4-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 91117061
3-[12-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
CID 59523489

Frequently Asked Questions

What is the IUPAC name of CID 161041156?
The IUPAC name of CID 161041156 (CID 161041156) is not available.
What is the SMILES notation for CID 161041156?
The canonical SMILES for CID 161041156 is C.C.CC(=O)O.CC(=O)O.COC(=O)CCC1=C(C(=O)OC)CC=C1.COC(=O)CCc1cc(-c2ccc[nH]2)[nH]c1C(=O)OC.COC(=O)CCc1ccn(C(=O)n2cccc2)c1C(=O)OC.C[N+](C)(C)CCCc1cc(-c2ccc[nH]2)[nH]c1C=O.Cc1c[nH]c(C(=O)O)c1.Cc1cc(C=Cc2ccc(OCCCC(=O)NC(CS(=O)(=O)[O-])C(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=Cc2ccc(OCCCC(=O)O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.Cc1cc(C=O)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3ccc[nH]3)=[N+]1[B-]2(F)F.NC(CS(=O)(=O)[O-])C(=O)O.O=C(O)n1cccc1.O=C([O-])CCCOc1ccc(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.P.[B].[CH3-].[Na+].[Na+].[Pd].
What is the InChIKey of CID 161041156?
The InChIKey is XBEMQBVARBRUHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42BF2N5O7S.C32H37BF2N4O3.C29H27O3P.C21H25BF2N4O.C15H21N3O.C15H16N2O5.C14H16N2O4.C11H14O4.C6H7NO2.C5H5NO2.C3H7NO5S.2C2H4O2.2CH4.CH3.B.2Na.H3P.Pd/c1-24-20-27(14-11-25-12-15-28(16-13-25)50-19-7-10-34(44)40-30(35(45)46)23-51(47,48)49)41-31(24)22-32-26(8-6-18-43(2,3)4)21-33(29-9-5-17-39-29)42(32)36(41,37)38;1-23-20-26(14-11-24-12-15-27(16-13-24)42-19-7-10-32(40)41)37-29(23)22-30-25(8-6-18-39(2,3)4)21-31(28-9-5-17-36-28)38(30)33(37,34)35;30-29(31)17-10-22-32-25-20-18-24(19-21-25)23-33(26-11-4-1-5-12-26,27-13-6-2-7-14-27)28-15-8-3-9-16-28;1-15-11-17(14-29)26-19(15)13-20-16(7-6-10-28(2,3)4)12-21(18-8-5-9-25-18)27(20)22(26,23)24;1-18(2,3)9-5-6-12-10-14(17-15(12)11-19)13-7-4-8-16-13;1-21-12(18)6-5-11-7-10-17(13(11)14(19)22-2)15(20)16-8-3-4-9-16;1-19-12(17)6-5-9-8-11(10-4-3-7-15-10)16-13(9)14(18)20-2;1-14-10(12)7-6-8-4-3-5-9(8)11(13)15-2;1-4-2-5(6(8)9)7-3-4;7-5(8)6-3-1-2-4-6;4-2(3(5)6)1-10(7,8)9;2*1-2(3)4;;;;;;;;/h5,9,11-17,20-22,30,39H,6-8,10,18-19,23H2,1-4H3,(H2-,40,44,45,46,47,48,49);5,9,11-17,20-22,36H,6-8,10,18-19H2,1-4H3;1-9,11-16,18-21,23H,10,17,22H2,(H,30,31);5,8-9,11-14H,6-7,10H2,1-4H3;4,7-8,10-11H,5-6,9H2,1-3H3,(H-,16,17,19);3-4,7-10H,5-6H2,1-2H3;3-4,7-8,15-16H,5-6H2,1-2H3;3-4H,5-7H2,1-2H3;2-3,7H,1H3,(H,8,9);1-4H,(H,7,8);2H,1,4H2,(H,5,6)(H,7,8,9);2*1H3,(H,3,4);2*1H4;1H3;;;;1H3;/q;;;;;;;;;;;;;;;-1;;2*+1;;/p+1.
What are the key properties of CID 161041156?
CID 161041156 has a molecular weight of 3973.88 g/mol, XLogP of 20.30, 66 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161041156 is sourced from PubChem (CID 161041156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).