CID 164958241

C284H231F3N14O20S14 — CID 164958241

IUPAC—
SMILESCC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.O=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(C=C2C(=O)c4ccccc4C2=O)=C3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=C2C(=O)C4CCCCC4C2=O)=C3)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-]
InChIInChI=1S/2C50H42O4S2.C48H28N6O2S2.C48H52N2O4S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c51-42-32-16-6-4-14-30(32)34(44(42)53)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-31-15-5-7-17-33(31)43(52)45(35)54;51-42-30-14-4-5-15-31(30)43(52)34(42)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-44(53)32-16-6-7-17-33(32)45(35)54;1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;51-40-26-14-4-5-15-27(26)41(52)38(40)49-32-24-30-34(46(32)18-8-1-9-19-46)36-44(55-30)45-37(48(36)22-12-3-13-23-48)35-31(56-45)25-33(47(35)20-10-2-11-21-47)50-39-42(53)28-16-6-7-17-29(28)43(39)54;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h2*4-7,14-17,24-27H,1-3,8-13,18-23H2;5-18,23-24H,1-4H3;24-29H,1-23H2;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b34-24-,35-25-;;;;29-17-,30-18-;;;
InChIKeyGFVUEKYATDHXIL-FRJUAWRVSA-N
MW4665.98 g/mol
LogP69.22
Rot. Bonds16

About CID 164958241

CID 164958241 (PubChem CID 164958241) has the molecular formula C284H231F3N14O20S14 and a molecular weight of 4665.98 g/mol.

Molecular Properties

Compound NameCID 164958241
PubChem CID164958241
Molecular FormulaC284H231F3N14O20S14
Molecular Weight4665.98 g/mol
Exact Mass4661.35
IUPAC Name—
SMILESCC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.O=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(C=C2C(=O)c4ccccc4C2=O)=C3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=C2C(=O)C4CCCCC4C2=O)=C3)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-]
InChIInChI=1S/2C50H42O4S2.C48H28N6O2S2.C48H52N2O4S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c51-42-32-16-6-4-14-30(32)34(44(42)53)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-31-15-5-7-17-33(31)43(52)45(35)54;51-42-30-14-4-5-15-31(30)43(52)34(42)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-44(53)32-16-6-7-17-33(32)45(35)54;1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;51-40-26-14-4-5-15-27(26)41(52)38(40)49-32-24-30-34(46(32)18-8-1-9-19-46)36-44(55-30)45-37(48(36)22-12-3-13-23-48)35-31(56-45)25-33(47(35)20-10-2-11-21-47)50-39-42(53)28-16-6-7-17-29(28)43(39)54;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h2*4-7,14-17,24-27H,1-3,8-13,18-23H2;5-18,23-24H,1-4H3;24-29H,1-23H2;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b34-24-,35-25-;;;;29-17-,30-18-;;;
InChIKeyGFVUEKYATDHXIL-FRJUAWRVSA-N
XLogP69.22
TPSA551.34 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds16
Heavy Atoms335
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004665.98
LogP ≤ 569.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

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Related Compounds

CID 164947506
CID 164947506
CID 164948526
CID 164948526
CID 164948580
CID 164948580
CID 164951359
CID 164951359
(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[5-[11-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[4-[(1,3-dioxoinden-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]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
CID 164952219
CID 164954905
CID 164954905
CID 164955294
CID 164955294
CID 164960803
CID 164960803
CID 164961635
CID 164961635
CID 164967788
CID 164967788
CID 164975149
CID 164975149
2-[2-[[17-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,20,20-tetramethyl-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;1,1,1-trifluoroethane
CID 164975309

Frequently Asked Questions

What is the IUPAC name of CID 164958241?
The IUPAC name of CID 164958241 (CID 164958241) is not available.
What is the SMILES notation for CID 164958241?
The canonical SMILES for CID 164958241 is CC.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(/C=C3\C(=O)C(=O)c5ccccc53)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c3ccccc32)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc21)C(C)(C)c1cc(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)sc14.O=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(C=C2C(=O)c4ccccc4C2=O)=C3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(N=C2C(=O)C4CCCCC4C2=O)=C3)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C3(C)C)c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2C5(C)C)s1)[N+]#[C-].
What is the InChIKey of CID 164958241?
The InChIKey is GFVUEKYATDHXIL-FRJUAWRVSA-N. The full InChI is InChI=1S/2C50H42O4S2.C48H28N6O2S2.C48H52N2O4S2.C44H30O4S2.C40H28N6O2S4.C2H3F3.C2H6/c51-42-32-16-6-4-14-30(32)34(44(42)53)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-31-15-5-7-17-33(31)43(52)45(35)54;51-42-30-14-4-5-15-31(30)43(52)34(42)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-44(53)32-16-6-7-17-33(32)45(35)54;1-47(2)33-15-23-14-32-34(48(3,4)36-18-38(58-46(32)36)54-42-40(26(21-51)22-52)28-10-6-8-12-30(28)44(42)56)16-24(23)13-31(33)45-35(47)17-37(57-45)53-41-39(25(19-49)20-50)27-9-5-7-11-29(27)43(41)55;51-40-26-14-4-5-15-27(26)41(52)38(40)49-32-24-30-34(46(32)18-8-1-9-19-46)36-44(55-30)45-37(48(36)22-12-3-13-23-48)35-31(56-45)25-33(47(35)20-10-2-11-21-47)50-39-42(53)28-16-6-7-17-29(28)43(39)54;1-43(2)33-15-21-14-32-34(44(3,4)36-20-24(50-42(32)36)18-30-26-10-6-8-12-28(26)38(46)40(30)48)16-22(21)13-31(33)41-35(43)19-23(49-41)17-29-25-9-5-7-11-27(25)37(45)39(29)47;1-39(2)24-11-20-10-23-25(40(3,4)27-14-31(50-35(23)27)37-29(48-8)16-33(52-37)46-38(43-5)44-6)12-19(20)9-22(24)34-26(39)13-30(49-34)36-28(47-7)15-32(51-36)45-21(17-41)18-42;1-2(3,4)5;1-2/h2*4-7,14-17,24-27H,1-3,8-13,18-23H2;5-18,23-24H,1-4H3;24-29H,1-23H2;5-22H,1-4H3;9-16,19-20H,1-4,7-8H3;1H3;1-2H3/b34-24-,35-25-;;;;29-17-,30-18-;;;.
What are the key properties of CID 164958241?
CID 164958241 has a molecular weight of 4665.98 g/mol, XLogP of 69.22, 16 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164958241 is sourced from PubChem (CID 164958241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).