CID 165088912

C264H214N30O8S29 — CID 165088912

IUPAC—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)C2=C(c4sc5cc(/C=C6\SC(=S)N(CC)C6=O)sc5c4C24CCCCC4)C32CCCCC2)SC1=S.N#CC(C#N)=Cc1cc2c(s1)C1=C(c3sc4cc(C=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(C4=CC(=C(C#N)C#N)CCC4)sc32)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc32)s1.[C-]#[N+]/C(C#N)=c1/s/c(=C\c2cc3c(s2)C2=C(c4sc5cc(/C=c6\sc(=C(C#N)C#N)n(CC)c6=O)sc5c4C24CCCCC4)C32CCCCC2)c(=O)n1CC.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=C(c3sc4cc(N=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C42H34N6O2S5.C42H36N4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C32H24N4S3.C30H22N6S3/c1-4-47-37(49)29(54-39(47)23(20-43)21-44)19-25-17-28-35(52-25)33-36(53-28)32-31(42(33)14-10-7-11-15-42)34-26(41(32)12-8-6-9-13-41)16-24(51-34)18-30-38(50)48(5-2)40(55-30)27(22-45)46-3;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(44-3)40(50)46(5)38(26)48;1-46-31(24-45)26-11-9-13-28(19-26)33-21-34-39(48-33)37-40(49-34)36-35(42(37)16-6-3-7-17-42)38-30(41(36)14-4-2-5-15-41)20-32(47-38)27-12-8-10-25(18-27)29(22-43)23-44;1-43-23(21-41)17-25-9-11-28(45-25)30-19-27-36(47-30)33-34(39(27)13-5-3-6-14-39)38-35(40(33)15-7-4-8-16-40)37-32(49-38)20-31(48-37)29-12-10-26(46-29)18-24(22-42)44-2;1-3-37-31(39)23(46-33(37)41)17-19-15-21-28(43-19)25-26(35(21)11-7-5-8-12-35)30-27(36(25)13-9-6-10-14-36)29-22(45-30)16-20(44-29)18-24-32(40)38(4-2)34(42)47-24;33-15-19(16-34)11-21-13-23-28(37-21)25-26(31(23)7-3-1-4-8-31)30-27(32(25)9-5-2-6-10-32)29-24(39-30)14-22(38-29)12-20(17-35)18-36;1-34-20(16-33)36-21-12-18-26(38-21)23-24(29(18)8-4-2-5-9-29)28-25(30(23)10-6-3-7-11-30)27-19(37-28)13-22(39-27)35-17(14-31)15-32/h16-19H,4-15H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;18-21H,2-17H2;9-12,17-20H,3-8,13-16H2;15-18H,3-14H2,1-2H3;11-14H,1-10H2;12-13H,2-11H2/b29-19-,30-18-,40-27+;25-16+,26-17+;31-26-;23-17+,24-18-;23-17-,24-18-;;
InChIKeyWJGPVQOMBUKPDF-KFFOQCSQSA-N
MW4864.76 g/mol
LogP71.35
Rot. Bonds20

About CID 165088912

CID 165088912 (PubChem CID 165088912) has the molecular formula C264H214N30O8S29 and a molecular weight of 4864.76 g/mol.

Molecular Properties

Compound NameCID 165088912
PubChem CID165088912
Molecular FormulaC264H214N30O8S29
Molecular Weight4864.76 g/mol
Exact Mass4858.92
IUPAC Name—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)C2=C(c4sc5cc(/C=C6\SC(=S)N(CC)C6=O)sc5c4C24CCCCC4)C32CCCCC2)SC1=S.N#CC(C#N)=Cc1cc2c(s1)C1=C(c3sc4cc(C=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(C4=CC(=C(C#N)C#N)CCC4)sc32)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc32)s1.[C-]#[N+]/C(C#N)=c1/s/c(=C\c2cc3c(s2)C2=C(c4sc5cc(/C=c6\sc(=C(C#N)C#N)n(CC)c6=O)sc5c4C24CCCCC4)C32CCCCC2)c(=O)n1CC.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=C(c3sc4cc(N=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O
InChIInChI=1S/C42H34N6O2S5.C42H36N4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C32H24N4S3.C30H22N6S3/c1-4-47-37(49)29(54-39(47)23(20-43)21-44)19-25-17-28-35(52-25)33-36(53-28)32-31(42(33)14-10-7-11-15-42)34-26(41(32)12-8-6-9-13-41)16-24(51-34)18-30-38(50)48(5-2)40(55-30)27(22-45)46-3;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(44-3)40(50)46(5)38(26)48;1-46-31(24-45)26-11-9-13-28(19-26)33-21-34-39(48-33)37-40(49-34)36-35(42(37)16-6-3-7-17-42)38-30(41(36)14-4-2-5-15-41)20-32(47-38)27-12-8-10-25(18-27)29(22-43)23-44;1-43-23(21-41)17-25-9-11-28(45-25)30-19-27-36(47-30)33-34(39(27)13-5-3-6-14-39)38-35(40(33)15-7-4-8-16-40)37-32(49-38)20-31(48-37)29-12-10-26(46-29)18-24(22-42)44-2;1-3-37-31(39)23(46-33(37)41)17-19-15-21-28(43-19)25-26(35(21)11-7-5-8-12-35)30-27(36(25)13-9-6-10-14-36)29-22(45-30)16-20(44-29)18-24-32(40)38(4-2)34(42)47-24;33-15-19(16-34)11-21-13-23-28(37-21)25-26(31(23)7-3-1-4-8-31)30-27(32(25)9-5-2-6-10-32)29-24(39-30)14-22(38-29)12-20(17-35)18-36;1-34-20(16-33)36-21-12-18-26(38-21)23-24(29(18)8-4-2-5-9-29)28-25(30(23)10-6-3-7-11-30)27-19(37-28)13-22(39-27)35-17(14-31)15-32/h16-19H,4-15H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;18-21H,2-17H2;9-12,17-20H,3-8,13-16H2;15-18H,3-14H2,1-2H3;11-14H,1-10H2;12-13H,2-11H2/b29-19-,30-18-,40-27+;25-16+,26-17+;31-26-;23-17+,24-18-;23-17-,24-18-;;
InChIKeyWJGPVQOMBUKPDF-KFFOQCSQSA-N
XLogP71.35
TPSA590.90 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds20
Heavy Atoms331
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004864.76
LogP ≤ 571.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

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Related Compounds

CID 165051233
CID 165051233
CID 165066582
CID 165066582
2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165057864
CID 165094107
CID 165094107
CID 164948485
CID 164948485
CID 165069899
CID 165069899
(5E)-5-[[4-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165051682
CID 165072158
CID 165072158
CID 164991744
CID 164991744
N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 164994006
CID 165103401
CID 165103401
CID 164759847
CID 164759847

Frequently Asked Questions

What is the IUPAC name of CID 165088912?
The IUPAC name of CID 165088912 (CID 165088912) is not available.
What is the SMILES notation for CID 165088912?
The canonical SMILES for CID 165088912 is CCN1C(=O)/C(=C/c2cc3c(s2)C2=C(c4sc5cc(/C=C6\SC(=S)N(CC)C6=O)sc5c4C24CCCCC4)C32CCCCC2)SC1=S.N#CC(C#N)=Cc1cc2c(s1)C1=C(c3sc4cc(C=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(C4=CC(=C(C#N)C#N)CCC4)sc32)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc32)s1.[C-]#[N+]/C(C#N)=c1/s/c(=C\c2cc3c(s2)C2=C(c4sc5cc(/C=c6\sc(=C(C#N)C#N)n(CC)c6=O)sc5c4C24CCCCC4)C32CCCCC2)c(=O)n1CC.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=C(c3sc4cc(N=C(C#N)C#N)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c(c3s2)C2(CCCCC2)C2=C4C3(CCCCC3)c3cc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)sc32)C(=O)N(C)C1=O.
What is the InChIKey of CID 165088912?
The InChIKey is WJGPVQOMBUKPDF-KFFOQCSQSA-N. The full InChI is InChI=1S/C42H34N6O2S5.C42H36N4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C32H24N4S3.C30H22N6S3/c1-4-47-37(49)29(54-39(47)23(20-43)21-44)19-25-17-28-35(52-25)33-36(53-28)32-31(42(33)14-10-7-11-15-42)34-26(41(32)12-8-6-9-13-41)16-24(51-34)18-30-38(50)48(5-2)40(55-30)27(22-45)46-3;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-18-28-34(51-23)30-31(41(28)12-8-6-9-13-41)36-32(42(30)14-10-7-11-15-42)35-29(53-36)19-24(52-35)17-26-22(2)33(44-3)40(50)46(5)38(26)48;1-46-31(24-45)26-11-9-13-28(19-26)33-21-34-39(48-33)37-40(49-34)36-35(42(37)16-6-3-7-17-42)38-30(41(36)14-4-2-5-15-41)20-32(47-38)27-12-8-10-25(18-27)29(22-43)23-44;1-43-23(21-41)17-25-9-11-28(45-25)30-19-27-36(47-30)33-34(39(27)13-5-3-6-14-39)38-35(40(33)15-7-4-8-16-40)37-32(49-38)20-31(48-37)29-12-10-26(46-29)18-24(22-42)44-2;1-3-37-31(39)23(46-33(37)41)17-19-15-21-28(43-19)25-26(35(21)11-7-5-8-12-35)30-27(36(25)13-9-6-10-14-36)29-22(45-30)16-20(44-29)18-24-32(40)38(4-2)34(42)47-24;33-15-19(16-34)11-21-13-23-28(37-21)25-26(31(23)7-3-1-4-8-31)30-27(32(25)9-5-2-6-10-32)29-24(39-30)14-22(38-29)12-20(17-35)18-36;1-34-20(16-33)36-21-12-18-26(38-21)23-24(29(18)8-4-2-5-9-29)28-25(30(23)10-6-3-7-11-30)27-19(37-28)13-22(39-27)35-17(14-31)15-32/h16-19H,4-15H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;18-21H,2-17H2;9-12,17-20H,3-8,13-16H2;15-18H,3-14H2,1-2H3;11-14H,1-10H2;12-13H,2-11H2/b29-19-,30-18-,40-27+;25-16+,26-17+;31-26-;23-17+,24-18-;23-17-,24-18-;;.
What are the key properties of CID 165088912?
CID 165088912 has a molecular weight of 4864.76 g/mol, XLogP of 71.35, 20 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165088912 is sourced from PubChem (CID 165088912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).