CID 164991129

C230H163F7N32O10S16 — CID 164991129

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(CC2C(=O)C(=O)c4c(F)cc(F)cc42)nc1C31CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2C42CCCCC2)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)nc2C42CCCCC2)s1.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)nc2C4(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(N=C(C#N)[N+]#[C-])nc1C31CCCCC1
InChIInChI=1S/C44H30F4N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C40H28N6S4.C34H22N8O2S4.C30H22N8S2/c45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(55-31)25-16-28-26(15-27(25)43(41)7-3-1-4-8-43)40-42(44(28)9-5-2-6-10-44)50-32(56-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(49-39)29-21-32-30(22-31(29)41(37)15-5-3-6-16-41)36-38(42(32)17-7-4-8-18-42)48-40(50-36)28-14-10-12-26(20-28)34(24-44)46-2;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-43-23(21-41)17-25-9-11-31(47-25)37-45-35-33(49-37)27-19-30-28(20-29(27)39(35)13-5-3-6-14-39)34-36(40(30)15-7-4-8-16-40)46-38(50-34)32-12-10-26(48-32)18-24(22-42)44-2;1-33(2)17-9-16-18(10-15(17)25-29(33)41-31(47-25)27-19(43-7)11-23(45-27)39-21(13-35)37-5)34(3,4)30-26(16)48-32(42-30)28-20(44-8)12-24(46-28)40-22(14-36)38-6;1-33-21(15-31)35-27-37-25-23(39-27)17-13-20-18(14-19(17)29(25)9-5-3-6-10-29)24-26(30(20)11-7-4-8-12-30)38-28(40-24)36-22(16-32)34-2/h11-17,24H,1-10,18H2;19-22H,3-18H2;6-15H,1-5H3;9-12,17-20H,3-8,13-16H2;9-12H,1-4,7-8H3;13-14H,3-12H2/b23-17-;33-25-,34-26+;22-14-,23-15-;23-17-,24-18+;;
InChIKeyGWEOAHSADSEVMS-VPWRLOLPSA-N
MW4181.11 g/mol
LogP60.48
Rot. Bonds19

About CID 164991129

CID 164991129 (PubChem CID 164991129) has the molecular formula C230H163F7N32O10S16 and a molecular weight of 4181.11 g/mol.

Molecular Properties

Compound NameCID 164991129
PubChem CID164991129
Molecular FormulaC230H163F7N32O10S16
Molecular Weight4181.11 g/mol
Exact Mass4176.86
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(CC2C(=O)C(=O)c4c(F)cc(F)cc42)nc1C31CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2C42CCCCC2)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)nc2C42CCCCC2)s1.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)nc2C4(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(N=C(C#N)[N+]#[C-])nc1C31CCCCC1
InChIInChI=1S/C44H30F4N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C40H28N6S4.C34H22N8O2S4.C30H22N8S2/c45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(55-31)25-16-28-26(15-27(25)43(41)7-3-1-4-8-43)40-42(44(28)9-5-2-6-10-44)50-32(56-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(49-39)29-21-32-30(22-31(29)41(37)15-5-3-6-16-41)36-38(42(32)17-7-4-8-18-42)48-40(50-36)28-14-10-12-26(20-28)34(24-44)46-2;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-43-23(21-41)17-25-9-11-31(47-25)37-45-35-33(49-37)27-19-30-28(20-29(27)39(35)13-5-3-6-14-39)34-36(40(30)15-7-4-8-16-40)46-38(50-34)32-12-10-26(48-32)18-24(22-42)44-2;1-33(2)17-9-16-18(10-15(17)25-29(33)41-31(47-25)27-19(43-7)11-23(45-27)39-21(13-35)37-5)34(3,4)30-26(16)48-32(42-30)28-20(44-8)12-24(46-28)40-22(14-36)38-6;1-33-21(15-31)35-27-37-25-23(39-27)17-13-20-18(14-19(17)29(25)9-5-3-6-10-29)24-26(30(20)11-7-4-8-12-30)38-28(40-24)36-22(16-32)34-2/h11-17,24H,1-10,18H2;19-22H,3-18H2;6-15H,1-5H3;9-12,17-20H,3-8,13-16H2;9-12H,1-4,7-8H3;13-14H,3-12H2/b23-17-;33-25-,34-26+;22-14-,23-15-;23-17-,24-18+;;
InChIKeyGWEOAHSADSEVMS-VPWRLOLPSA-N
XLogP60.48
TPSA584.34 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds19
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004181.11
LogP ≤ 560.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 164991129?
The IUPAC name of CID 164991129 (CID 164991129) is not available.
What is the SMILES notation for CID 164991129?
The canonical SMILES for CID 164991129 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(CC2C(=O)C(=O)c4c(F)cc(F)cc42)nc1C31CCCCC1.[C-]#[N+]/C(C#N)=C1\C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)nc2C42CCCCC2)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)nc2C42CCCCC2)s1.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)nc2C4(C)C)s1.[C-]#[N+]C(C#N)=Nc1nc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(N=C(C#N)[N+]#[C-])nc1C31CCCCC1.
What is the InChIKey of CID 164991129?
The InChIKey is GWEOAHSADSEVMS-VPWRLOLPSA-N. The full InChI is InChI=1S/C44H30F4N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C40H28N6S4.C34H22N8O2S4.C30H22N8S2/c45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(55-31)25-16-28-26(15-27(25)43(41)7-3-1-4-8-43)40-42(44(28)9-5-2-6-10-44)50-32(56-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;1-45-33(23-43)25-11-9-13-27(19-25)39-47-37-35(49-39)29-21-32-30(22-31(29)41(37)15-5-3-6-16-41)36-38(42(32)17-7-4-8-18-42)48-40(50-36)28-14-10-12-26(20-28)34(24-44)46-2;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-43-23(21-41)17-25-9-11-31(47-25)37-45-35-33(49-37)27-19-30-28(20-29(27)39(35)13-5-3-6-14-39)34-36(40(30)15-7-4-8-16-40)46-38(50-34)32-12-10-26(48-32)18-24(22-42)44-2;1-33(2)17-9-16-18(10-15(17)25-29(33)41-31(47-25)27-19(43-7)11-23(45-27)39-21(13-35)37-5)34(3,4)30-26(16)48-32(42-30)28-20(44-8)12-24(46-28)40-22(14-36)38-6;1-33-21(15-31)35-27-37-25-23(39-27)17-13-20-18(14-19(17)29(25)9-5-3-6-10-29)24-26(30(20)11-7-4-8-12-30)38-28(40-24)36-22(16-32)34-2/h11-17,24H,1-10,18H2;19-22H,3-18H2;6-15H,1-5H3;9-12,17-20H,3-8,13-16H2;9-12H,1-4,7-8H3;13-14H,3-12H2/b23-17-;33-25-,34-26+;22-14-,23-15-;23-17-,24-18+;;.
What are the key properties of CID 164991129?
CID 164991129 has a molecular weight of 4181.11 g/mol, XLogP of 60.48, 19 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164991129 is sourced from PubChem (CID 164991129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).