CID 164952714

C264H205F7N16O26S12 — CID 164952714

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1C1(CCCCC1)O3.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C52H34N4O4S2.C52H56N2O6S2.C48H35F3O6S2.C46H30F4O6S2.C34H26N4O2S2.C32H24N6O2S2/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-39-49(61-29)35-25-44-36(26-43(35)59-51(39)17-9-3-10-18-51)50-40(52(60-44)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-37-49(61-41)35-24-40-36(23-39(35)59-51(37)15-7-1-8-16-51)50-38(52(60-40)17-9-2-10-18-52)26-42(62-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;1-24-8-10-28-30(16-24)40(52)42(54)32(28)18-26-20-36-44(58-26)34-22-39-35(23-38(34)56-46(36)12-4-2-5-13-46)45-37(47(57-39)14-6-3-7-15-47)21-27(59-45)19-33-29-11-9-25(48(49,50)51)17-31(29)41(53)43(33)55;47-21-11-25-27(39(51)41(53)37(25)33(49)13-21)15-23-17-31-43(57-23)29-20-36-30(19-35(29)55-45(31)7-3-1-4-8-45)44-32(46(56-36)9-5-2-6-10-46)18-24(58-44)16-28-26-12-22(48)14-34(50)38(26)42(54)40(28)52;1-37-30(38-2)16-23-15-27-32(42-23)25-18-28-24(17-29(25)40-34(27)11-7-4-8-12-34)31-26(33(39-28)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-23-29(42-27)21-14-24-20(13-25(21)40-32(23)11-7-4-8-12-32)28-22(31(39-24)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34/h5-8,13-16,21-26H,3-4,9-12,17-20H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;11-20H,1-10H2;13-18H,3-12H2;13-16H,3-12H2/b37-21-,38-22-,45-41+,46-42?;;32-18-,33-19-;27-15-,28-16-;;
InChIKeyBOFVHFZAVMPOEL-KHCGKQTQSA-N
MW4535.42 g/mol
LogP68.09
Rot. Bonds12

About CID 164952714

CID 164952714 (PubChem CID 164952714) has the molecular formula C264H205F7N16O26S12 and a molecular weight of 4535.42 g/mol.

Molecular Properties

Compound NameCID 164952714
PubChem CID164952714
Molecular FormulaC264H205F7N16O26S12
Molecular Weight4535.42 g/mol
Exact Mass4531.17
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1C1(CCCCC1)O3.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C52H34N4O4S2.C52H56N2O6S2.C48H35F3O6S2.C46H30F4O6S2.C34H26N4O2S2.C32H24N6O2S2/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-39-49(61-29)35-25-44-36(26-43(35)59-51(39)17-9-3-10-18-51)50-40(52(60-44)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-37-49(61-41)35-24-40-36(23-39(35)59-51(37)15-7-1-8-16-51)50-38(52(60-40)17-9-2-10-18-52)26-42(62-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;1-24-8-10-28-30(16-24)40(52)42(54)32(28)18-26-20-36-44(58-26)34-22-39-35(23-38(34)56-46(36)12-4-2-5-13-46)45-37(47(57-39)14-6-3-7-15-47)21-27(59-45)19-33-29-11-9-25(48(49,50)51)17-31(29)41(53)43(33)55;47-21-11-25-27(39(51)41(53)37(25)33(49)13-21)15-23-17-31-43(57-23)29-20-36-30(19-35(29)55-45(31)7-3-1-4-8-45)44-32(46(56-36)9-5-2-6-10-46)18-24(58-44)16-28-26-12-22(48)14-34(50)38(26)42(54)40(28)52;1-37-30(38-2)16-23-15-27-32(42-23)25-18-28-24(17-29(25)40-34(27)11-7-4-8-12-34)31-26(33(39-28)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-23-29(42-27)21-14-24-20(13-25(21)40-32(23)11-7-4-8-12-32)28-22(31(39-24)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34/h5-8,13-16,21-26H,3-4,9-12,17-20H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;11-20H,1-10H2;13-18H,3-12H2;13-16H,3-12H2/b37-21-,38-22-,45-41+,46-42?;;32-18-,33-19-;27-15-,28-16-;;
InChIKeyBOFVHFZAVMPOEL-KHCGKQTQSA-N
XLogP68.09
TPSA568.08 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds12
Heavy Atoms325
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004535.42
LogP ≤ 568.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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Frequently Asked Questions

What is the IUPAC name of CID 164952714?
The IUPAC name of CID 164952714 (CID 164952714) is not available.
What is the SMILES notation for CID 164952714?
The canonical SMILES for CID 164952714 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1C1(CCCCC1)O3.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O3)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O4)C(=O)c2ccccc21.
What is the InChIKey of CID 164952714?
The InChIKey is BOFVHFZAVMPOEL-KHCGKQTQSA-N. The full InChI is InChI=1S/C52H34N4O4S2.C52H56N2O6S2.C48H35F3O6S2.C46H30F4O6S2.C34H26N4O2S2.C32H24N6O2S2/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-39-49(61-29)35-25-44-36(26-43(35)59-51(39)17-9-3-10-18-51)50-40(52(60-44)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-37-49(61-41)35-24-40-36(23-39(35)59-51(37)15-7-1-8-16-51)50-38(52(60-40)17-9-2-10-18-52)26-42(62-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;1-24-8-10-28-30(16-24)40(52)42(54)32(28)18-26-20-36-44(58-26)34-22-39-35(23-38(34)56-46(36)12-4-2-5-13-46)45-37(47(57-39)14-6-3-7-15-47)21-27(59-45)19-33-29-11-9-25(48(49,50)51)17-31(29)41(53)43(33)55;47-21-11-25-27(39(51)41(53)37(25)33(49)13-21)15-23-17-31-43(57-23)29-20-36-30(19-35(29)55-45(31)7-3-1-4-8-45)44-32(46(56-36)9-5-2-6-10-46)18-24(58-44)16-28-26-12-22(48)14-34(50)38(26)42(54)40(28)52;1-37-30(38-2)16-23-15-27-32(42-23)25-18-28-24(17-29(25)40-34(27)11-7-4-8-12-34)31-26(33(39-28)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-23-29(42-27)21-14-24-20(13-25(21)40-32(23)11-7-4-8-12-32)28-22(31(39-24)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34/h5-8,13-16,21-26H,3-4,9-12,17-20H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;11-20H,1-10H2;13-18H,3-12H2;13-16H,3-12H2/b37-21-,38-22-,45-41+,46-42?;;32-18-,33-19-;27-15-,28-16-;;.
What are the key properties of CID 164952714?
CID 164952714 has a molecular weight of 4535.42 g/mol, XLogP of 68.09, 12 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164952714 is sourced from PubChem (CID 164952714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).