CID 164967788

C323H237F9N24O26S28 — CID 164967788

IUPAC—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc3c(c21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c(c21)C(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)c1cc(N=C2C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.O=C1C(=Cc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C=C3C(=O)c5ccccc5C3=O)sc2-4)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]C(C#N)=Nc1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/2C44H32O4S3.C42H22N6O2S3.2C38H24O4S3.C37H28N6O2S5.C34H26N6O4S3.C34H22N6O2S5.3C2H3F3.3C2H6/c45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-37(47)27-13-5-6-14-28(27)38(30)48;1-41(2)23-15-27(47-33-29(25(17-43)45-5)19-11-7-9-13-21(19)35(33)49)51-37(23)39-31(41)32-40(53-39)38-24(42(32,3)4)16-28(52-38)48-34-30(26(18-44)46-6)20-12-8-10-14-22(20)36(34)50;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-20-10-6-8-12-22(20)30(40)32(24)42;1-37(2)25-15-17(13-23-29(39)19-9-5-6-10-20(19)30(23)40)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-31(41)21-11-7-8-12-22(21)32(24)42;1-9-11-45-21-15-27(43-25(17-39)41-8)49-33(21)23-13-19-31(47-23)35-29(37(19,5)6)28-34(50-35)30-18(36(28,3)4)12-22(46-30)32-20(44-10-2)14-26(48-32)42-24(16-38)40-7;1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-9-17-25(45-19)27-21(33(17,3)4)22-28(47-27)26-18(34(22,5)6)10-20(46-26)38-24-14(2)16(12-36)30(42)40(8)32(24)44;1-33(2)15-9-19(29-17(41-7)11-23(45-29)39-21(13-35)37-5)43-27(15)31-25(33)26-32(47-31)28-16(34(26,3)4)10-20(44-28)30-18(42-8)12-24(46-30)40-22(14-36)38-6;3*1-2(3,4)5;3*1-2/h2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;2*5-16H,1-4H3;12-15H,9-11H2,1-6H3;9-10H,1-8H3;9-12H,1-4,7-8H3;3*1H3;3*1-2H3/b29-19-,30-20-;;29-25+,30-26?,47-33?,48-34?;23-13-,24-14-;;;;;;;;;;
InChIKeyCSBKCJGFVIFMQH-KUPWNJQWSA-N
MW5939.45 g/mol
LogP88.50
Rot. Bonds27

About CID 164967788

CID 164967788 (PubChem CID 164967788) has the molecular formula C323H237F9N24O26S28 and a molecular weight of 5939.45 g/mol.

Molecular Properties

Compound NameCID 164967788
PubChem CID164967788
Molecular FormulaC323H237F9N24O26S28
Molecular Weight5939.45 g/mol
Exact Mass5933.00
IUPAC Name—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc3c(c21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c(c21)C(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)c1cc(N=C2C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.O=C1C(=Cc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C=C3C(=O)c5ccccc5C3=O)sc2-4)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]C(C#N)=Nc1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OCCC)sc2-4)s1
InChIInChI=1S/2C44H32O4S3.C42H22N6O2S3.2C38H24O4S3.C37H28N6O2S5.C34H26N6O4S3.C34H22N6O2S5.3C2H3F3.3C2H6/c45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-37(47)27-13-5-6-14-28(27)38(30)48;1-41(2)23-15-27(47-33-29(25(17-43)45-5)19-11-7-9-13-21(19)35(33)49)51-37(23)39-31(41)32-40(53-39)38-24(42(32,3)4)16-28(52-38)48-34-30(26(18-44)46-6)20-12-8-10-14-22(20)36(34)50;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-20-10-6-8-12-22(20)30(40)32(24)42;1-37(2)25-15-17(13-23-29(39)19-9-5-6-10-20(19)30(23)40)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-31(41)21-11-7-8-12-22(21)32(24)42;1-9-11-45-21-15-27(43-25(17-39)41-8)49-33(21)23-13-19-31(47-23)35-29(37(19,5)6)28-34(50-35)30-18(36(28,3)4)12-22(46-30)32-20(44-10-2)14-26(48-32)42-24(16-38)40-7;1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-9-17-25(45-19)27-21(33(17,3)4)22-28(47-27)26-18(34(22,5)6)10-20(46-26)38-24-14(2)16(12-36)30(42)40(8)32(24)44;1-33(2)15-9-19(29-17(41-7)11-23(45-29)39-21(13-35)37-5)43-27(15)31-25(33)26-32(47-31)28-16(34(26,3)4)10-20(44-28)30-18(42-8)12-24(46-30)40-22(14-36)38-6;3*1-2(3,4)5;3*1-2/h2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;2*5-16H,1-4H3;12-15H,9-11H2,1-6H3;9-10H,1-8H3;9-12H,1-4,7-8H3;3*1H3;3*1-2H3/b29-19-,30-20-;;29-25+,30-26?,47-33?,48-34?;23-13-,24-14-;;;;;;;;;;
InChIKeyCSBKCJGFVIFMQH-KUPWNJQWSA-N
XLogP88.50
TPSA734.30 Ų
H-Bond Donors
H-Bond Acceptors70
Rotatable Bonds27
Heavy Atoms410
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005939.45
LogP ≤ 588.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1070

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Related Compounds

CID 164947506
CID 164947506
CID 164948526
CID 164948526
CID 164948580
CID 164948580
CID 164951007
CID 164951007
(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 164958241
CID 164958241
CID 164961635
CID 164961635
CID 164964394
CID 164964394
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 164967788?
The IUPAC name of CID 164967788 (CID 164967788) is not available.
What is the SMILES notation for CID 164967788?
The canonical SMILES for CID 164967788 is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc3c(c21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c(c21)C(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)c1cc(N=C2C(=O)N(C)C(=O)C(C#N)=C2C)sc1-3.O=C1C(=Cc2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C=C3C(=O)c5ccccc5C3=O)sc2-4)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)sc2-4)s1.[C-]#[N+]C(C#N)=Nc1cc(OCC)c(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3sc(N=C(C#N)[N+]#[C-])cc3OCCC)sc2-4)s1.
What is the InChIKey of CID 164967788?
The InChIKey is CSBKCJGFVIFMQH-KUPWNJQWSA-N. The full InChI is InChI=1S/2C44H32O4S3.C42H22N6O2S3.2C38H24O4S3.C37H28N6O2S5.C34H26N6O4S3.C34H22N6O2S5.3C2H3F3.3C2H6/c45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-26-12-4-6-14-28(26)36(46)38(30)48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-21-31-39(49-23)41-33(43(31)15-7-1-8-16-43)34-42(51-41)40-32(44(34)17-9-2-10-18-44)22-24(50-40)20-30-37(47)27-13-5-6-14-28(27)38(30)48;1-41(2)23-15-27(47-33-29(25(17-43)45-5)19-11-7-9-13-21(19)35(33)49)51-37(23)39-31(41)32-40(53-39)38-24(42(32,3)4)16-28(52-38)48-34-30(26(18-44)46-6)20-12-8-10-14-22(20)36(34)50;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-20-10-6-8-12-22(20)30(40)32(24)42;1-37(2)25-15-17(13-23-29(39)19-9-5-6-10-20(19)30(23)40)43-33(25)35-27(37)28-36(45-35)34-26(38(28,3)4)16-18(44-34)14-24-31(41)21-11-7-8-12-22(21)32(24)42;1-9-11-45-21-15-27(43-25(17-39)41-8)49-33(21)23-13-19-31(47-23)35-29(37(19,5)6)28-34(50-35)30-18(36(28,3)4)12-22(46-30)32-20(44-10-2)14-26(48-32)42-24(16-38)40-7;1-13-15(11-35)29(41)39(7)31(43)23(13)37-19-9-17-25(45-19)27-21(33(17,3)4)22-28(47-27)26-18(34(22,5)6)10-20(46-26)38-24-14(2)16(12-36)30(42)40(8)32(24)44;1-33(2)15-9-19(29-17(41-7)11-23(45-29)39-21(13-35)37-5)43-27(15)31-25(33)26-32(47-31)28-16(34(26,3)4)10-20(44-28)30-18(42-8)12-24(46-30)40-22(14-36)38-6;3*1-2(3,4)5;3*1-2/h2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;2*5-16H,1-4H3;12-15H,9-11H2,1-6H3;9-10H,1-8H3;9-12H,1-4,7-8H3;3*1H3;3*1-2H3/b29-19-,30-20-;;29-25+,30-26?,47-33?,48-34?;23-13-,24-14-;;;;;;;;;;.
What are the key properties of CID 164967788?
CID 164967788 has a molecular weight of 5939.45 g/mol, XLogP of 88.50, 27 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967788 is sourced from PubChem (CID 164967788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).