CID 165051233

C208H176N20O12S25 — CID 165051233

IUPAC—
SMILESCCN1C(=O)/C(=C/C2=CC3=C(c4sc5c(sc6cc(/C=C7\SC(=S)N(CC)C7=O)sc65)c4C34CCCCC4)C23CCCCC3)SC1=S.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)C23CCCCC3)C52CCCCC2)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)C23CCCCC3)C52CCCCC2)c(=O)n1CC.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)C23CCCCC3)C52CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C46H40N4O2S5.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C36H34N2O2S7/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;1-5-47-37(49)29(53-39(47)26(21-43)45-3)18-23-17-25-31(41(23)13-9-7-10-14-41)34-32(42(25)15-11-8-12-16-42)35-36(55-34)33-28(52-35)19-24(51-33)20-30-38(50)48(6-2)40(54-30)27(22-44)46-4;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-17-28-30(41(23)12-8-6-9-13-41)34-31(42(28)14-10-7-11-15-42)35-36(53-34)33-29(52-35)19-24(51-33)18-26-22(2)32(44-3)40(50)46(5)38(26)48;1-45-23(21-43)15-25-17-29(47-3)35(49-25)28-19-27-33(42(28)13-9-6-10-14-42)38-34(41(27)11-7-5-8-12-41)39-40(53-38)37-32(52-39)20-31(51-37)36-30(48-4)18-26(50-36)16-24(22-44)46-2;1-3-37-31(39)23(45-33(37)41)16-19-15-21-25(35(19)11-7-5-8-12-35)28-26(36(21)13-9-6-10-14-36)29-30(47-28)27-22(44-29)17-20(43-27)18-24-32(40)38(4-2)34(42)46-24/h19-24H,5-18H2,1-2H3;17-20H,5-16H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;15-20H,5-14H2,3-4H3;15-18H,3-14H2,1-2H3/b;29-18-,30-20-,39-26+,40-27-;25-16+,26-18+;23-15+,24-16-;23-16-,24-18-
InChIKeyPRRANVLPXDPZRQ-ORWRLMAHSA-N
MW3949.50 g/mol
LogP57.03
Rot. Bonds26

About CID 165051233

CID 165051233 (PubChem CID 165051233) has the molecular formula C208H176N20O12S25 and a molecular weight of 3949.50 g/mol.

Molecular Properties

Compound NameCID 165051233
PubChem CID165051233
Molecular FormulaC208H176N20O12S25
Molecular Weight3949.50 g/mol
Exact Mass3944.68
IUPAC Name—
SMILESCCN1C(=O)/C(=C/C2=CC3=C(c4sc5c(sc6cc(/C=C7\SC(=S)N(CC)C7=O)sc65)c4C34CCCCC4)C23CCCCC3)SC1=S.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)C23CCCCC3)C52CCCCC2)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)C23CCCCC3)C52CCCCC2)c(=O)n1CC.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)C23CCCCC3)C52CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C46H40N4O2S5.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C36H34N2O2S7/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;1-5-47-37(49)29(53-39(47)26(21-43)45-3)18-23-17-25-31(41(23)13-9-7-10-14-41)34-32(42(25)15-11-8-12-16-42)35-36(55-34)33-28(52-35)19-24(51-33)20-30-38(50)48(6-2)40(54-30)27(22-44)46-4;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-17-28-30(41(23)12-8-6-9-13-41)34-31(42(28)14-10-7-11-15-42)35-36(53-34)33-29(52-35)19-24(51-33)18-26-22(2)32(44-3)40(50)46(5)38(26)48;1-45-23(21-43)15-25-17-29(47-3)35(49-25)28-19-27-33(42(28)13-9-6-10-14-42)38-34(41(27)11-7-5-8-12-41)39-40(53-38)37-32(52-39)20-31(51-37)36-30(48-4)18-26(50-36)16-24(22-44)46-2;1-3-37-31(39)23(45-33(37)41)16-19-15-21-25(35(19)11-7-5-8-12-35)28-26(36(21)13-9-6-10-14-36)29-30(47-28)27-22(44-29)17-20(43-27)18-24-32(40)38(4-2)34(42)46-24/h19-24H,5-18H2,1-2H3;17-20H,5-16H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;15-20H,5-14H2,3-4H3;15-18H,3-14H2,1-2H3/b;29-18-,30-20-,39-26+,40-27-;25-16+,26-18+;23-15+,24-16-;23-16-,24-18-
InChIKeyPRRANVLPXDPZRQ-ORWRLMAHSA-N
XLogP57.03
TPSA393.35 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds26
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003949.50
LogP ≤ 557.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

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Related Compounds

CID 165088912
CID 165088912
CID 165094107
CID 165094107
(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
CID 165026664
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 165069899
CID 165069899
(2E)-2-[(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-propan-2-ylidene-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]-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 164764992
CID 164759847
CID 164759847
CID 164758885
CID 164758885
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496
(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
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164759102
(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 164759457

Frequently Asked Questions

What is the IUPAC name of CID 165051233?
The IUPAC name of CID 165051233 (CID 165051233) is not available.
What is the SMILES notation for CID 165051233?
The canonical SMILES for CID 165051233 is CCN1C(=O)/C(=C/C2=CC3=C(c4sc5c(sc6cc(/C=C7\SC(=S)N(CC)C7=O)sc65)c4C34CCCCC4)C23CCCCC3)SC1=S.[C-]#[N+]/C(C#N)=C\c1cc(OC)c(-c2cc3sc4c5c(sc4c3s2)C2=C(C=C(c3sc(/C=C(\C#N)[N+]#[C-])cc3OC)C23CCCCC3)C52CCCCC2)s1.[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=c3\s/c(=C(\C#N)[N+]#[C-])n(CC)c3=O)C23CCCCC3)C52CCCCC2)c(=O)n1CC.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C1=C(C)/C(=C\c2cc3sc4c5c(sc4c3s2)C2=C(C=C(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)C23CCCCC3)C52CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of CID 165051233?
The InChIKey is PRRANVLPXDPZRQ-ORWRLMAHSA-N. The full InChI is InChI=1S/C46H40N4O2S5.C42H34N6O2S5.C42H36N4O4S3.C42H32N4O2S5.C36H34N2O2S7/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;1-5-47-37(49)29(53-39(47)26(21-43)45-3)18-23-17-25-31(41(23)13-9-7-10-14-41)34-32(42(25)15-11-8-12-16-42)35-36(55-34)33-28(52-35)19-24(51-33)20-30-38(50)48(6-2)40(54-30)27(22-44)46-4;1-21-25(37(47)45(4)39(49)27(21)20-43)16-23-17-28-30(41(23)12-8-6-9-13-41)34-31(42(28)14-10-7-11-15-42)35-36(53-34)33-29(52-35)19-24(51-33)18-26-22(2)32(44-3)40(50)46(5)38(26)48;1-45-23(21-43)15-25-17-29(47-3)35(49-25)28-19-27-33(42(28)13-9-6-10-14-42)38-34(41(27)11-7-5-8-12-41)39-40(53-38)37-32(52-39)20-31(51-37)36-30(48-4)18-26(50-36)16-24(22-44)46-2;1-3-37-31(39)23(45-33(37)41)16-19-15-21-25(35(19)11-7-5-8-12-35)28-26(36(21)13-9-6-10-14-36)29-30(47-28)27-22(44-29)17-20(43-27)18-24-32(40)38(4-2)34(42)46-24/h19-24H,5-18H2,1-2H3;17-20H,5-16H2,1-2H3;16-19H,6-15H2,1-2,4-5H3;15-20H,5-14H2,3-4H3;15-18H,3-14H2,1-2H3/b;29-18-,30-20-,39-26+,40-27-;25-16+,26-18+;23-15+,24-16-;23-16-,24-18-.
What are the key properties of CID 165051233?
CID 165051233 has a molecular weight of 3949.50 g/mol, XLogP of 57.03, 26 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165051233 is sourced from PubChem (CID 165051233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).