CID 165009334

C292H188F4N8O28S30 — CID 165009334

IUPAC—
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2OC52CCCCC2)s1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1sc4c5c(sc4c1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c4ccccc4C3=S)cc2OC52CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C54H32F4O6S4.C54H36O6S4.C50H28N4O6S4.C46H32O6S4.C46H32O2S8.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;51-19-23-11-29-30(12-24(23)20-52)40(56)33(39(29)55)15-27-17-35-43(61-27)45-37(49(59-35)7-3-1-4-8-49)47-48(63-45)38-46(64-47)44-36(60-50(38)9-5-2-6-10-50)18-28(62-44)16-34-41(57)31-13-25(21-53)26(22-54)14-32(31)42(34)58;47-35-25-11-3-4-12-26(25)36(48)29(35)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(49)27-13-5-6-14-28(27)38(30)50;49-35-25-11-3-4-12-26(25)36(50)29(35)19-23-21-31-39(53-23)41-33(45(47-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(48-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(51)27-13-5-6-14-28(27)38(30)52;43-19-23(20-44)15-25-7-9-29(49-25)31-17-27-35(51-31)37-33(41(47-27)11-3-1-4-12-41)39-40(53-37)34-38(54-39)36-28(48-42(34)13-5-2-6-14-42)18-32(52-36)30-10-8-26(50-30)16-24(21-45)22-46/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-10,15-18H,1-6,11-14H2
InChIKeyJLLXLLGOPIRGHG-UHFFFAOYSA-N
MW5294.75 g/mol
LogP82.88
Rot. Bonds14

About CID 165009334

CID 165009334 (PubChem CID 165009334) has the molecular formula C292H188F4N8O28S30 and a molecular weight of 5294.75 g/mol.

Molecular Properties

Compound NameCID 165009334
PubChem CID165009334
Molecular FormulaC292H188F4N8O28S30
Molecular Weight5294.75 g/mol
Exact Mass5288.51
IUPAC Name—
SMILESN#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2OC52CCCCC2)s1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1sc4c5c(sc4c1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c4ccccc4C3=S)cc2OC52CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C54H32F4O6S4.C54H36O6S4.C50H28N4O6S4.C46H32O6S4.C46H32O2S8.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;51-19-23-11-29-30(12-24(23)20-52)40(56)33(39(29)55)15-27-17-35-43(61-27)45-37(49(59-35)7-3-1-4-8-49)47-48(63-45)38-46(64-47)44-36(60-50(38)9-5-2-6-10-50)18-28(62-44)16-34-41(57)31-13-25(21-53)26(22-54)14-32(31)42(34)58;47-35-25-11-3-4-12-26(25)36(48)29(35)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(49)27-13-5-6-14-28(27)38(30)50;49-35-25-11-3-4-12-26(25)36(50)29(35)19-23-21-31-39(53-23)41-33(45(47-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(48-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(51)27-13-5-6-14-28(27)38(30)52;43-19-23(20-44)15-25-7-9-29(49-25)31-17-27-35(51-31)37-33(41(47-27)11-3-1-4-12-41)39-40(53-37)34-38(54-39)36-28(48-42(34)13-5-2-6-14-42)18-32(52-36)30-10-8-26(50-30)16-24(21-45)22-46/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-10,15-18H,1-6,11-14H2
InChIKeyJLLXLLGOPIRGHG-UHFFFAOYSA-N
XLogP82.88
TPSA574.20 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds14
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005294.75
LogP ≤ 582.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

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Related Compounds

CID 164991744
CID 164991744
CID 164758932
CID 164758932
2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-17,17-dimethyl-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-hexaen-14-yl]methylidene]indene-1,3-dithione;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-17,17-dimethyl-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-hexaen-14-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17,17-dimethyl-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-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-17,17-dimethyl-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-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-17,17-dimethyl-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-hexaen-14-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-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-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-17,17-dimethyl-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-hexaen-14-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164978503
2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]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]indene-1,3-dithione;2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)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]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)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]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)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]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]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]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)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]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)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]indene-1,2-dione
CID 165110982
CID 165103742
CID 165103742
(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165029578
CID 165069631
CID 165069631
CID 164965521
CID 164965521
2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 165064104
CID 167051544
CID 167051544
CID 165103401
CID 165103401
CID 164759779
CID 164759779

Frequently Asked Questions

What is the IUPAC name of CID 165009334?
The IUPAC name of CID 165009334 (CID 165009334) is not available.
What is the SMILES notation for CID 165009334?
The canonical SMILES for CID 165009334 is N#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)cc2OC52CCCCC2)s1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1sc4c5c(sc4c1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c4ccccc4C3=S)cc2OC52CCCCC2)C(=S)c2ccccc21.
What is the InChIKey of CID 165009334?
The InChIKey is JLLXLLGOPIRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F4O6S4.C54H36O6S4.C50H28N4O6S4.C46H32O6S4.C46H32O2S8.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;51-19-23-11-29-30(12-24(23)20-52)40(56)33(39(29)55)15-27-17-35-43(61-27)45-37(49(59-35)7-3-1-4-8-49)47-48(63-45)38-46(64-47)44-36(60-50(38)9-5-2-6-10-50)18-28(62-44)16-34-41(57)31-13-25(21-53)26(22-54)14-32(31)42(34)58;47-35-25-11-3-4-12-26(25)36(48)29(35)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(49)27-13-5-6-14-28(27)38(30)50;49-35-25-11-3-4-12-26(25)36(50)29(35)19-23-21-31-39(53-23)41-33(45(47-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(48-46(34)17-9-2-10-18-46)22-24(54-40)20-30-37(51)27-13-5-6-14-28(27)38(30)52;43-19-23(20-44)15-25-7-9-29(49-25)31-17-27-35(51-31)37-33(41(47-27)11-3-1-4-12-41)39-40(53-37)34-38(54-39)36-28(48-42(34)13-5-2-6-14-42)18-32(52-36)30-10-8-26(50-30)16-24(21-45)22-46/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-10,15-18H,1-6,11-14H2.
What are the key properties of CID 165009334?
CID 165009334 has a molecular weight of 5294.75 g/mol, XLogP of 82.88, 14 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165009334 is sourced from PubChem (CID 165009334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).