CID 165052740

C260H215F3N4O30S10 — CID 165052740

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2OC42CCCCC2)C(=O)C2CCCCC12
InChIInChI=1S/C62H42O6S2.C54H38O6S2.C52H56N2O6S2.C48H35F3O6S2.C44H44N2O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(69-41)47-32-52-48(31-51(47)61(67-53)15-7-1-8-16-61)60-54(68-62(52)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-47-35-19-29-11-3-4-12-30(29)20-36(35)48(56)41(47)23-33-25-45-51(61-33)39-28-44-40(27-43(39)53(59-45)15-7-1-8-16-53)52-46(60-54(44)17-9-2-10-18-54)26-34(62-52)24-42-49(57)37-21-31-13-5-6-14-32(31)22-38(37)50(42)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(61-41)35-24-38-36(23-37(35)51(59-39)15-7-1-8-16-51)50-40(60-52(38)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)18-26-20-38-44(58-26)34-22-37-35(23-36(34)46(56-38)12-4-2-5-13-46)45-39(57-47(37)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;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;19-26H,1-18H2/b;;;32-18-,33-19-;
InChIKeyGQPCMDCGVDSSMF-PRZZNDIXSA-N
MW4253.24 g/mol
LogP64.12
Rot. Bonds10

About CID 165052740

CID 165052740 (PubChem CID 165052740) has the molecular formula C260H215F3N4O30S10 and a molecular weight of 4253.24 g/mol.

Molecular Properties

Compound NameCID 165052740
PubChem CID165052740
Molecular FormulaC260H215F3N4O30S10
Molecular Weight4253.24 g/mol
Exact Mass4249.26
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2OC42CCCCC2)C(=O)C2CCCCC12
InChIInChI=1S/C62H42O6S2.C54H38O6S2.C52H56N2O6S2.C48H35F3O6S2.C44H44N2O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(69-41)47-32-52-48(31-51(47)61(67-53)15-7-1-8-16-61)60-54(68-62(52)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-47-35-19-29-11-3-4-12-30(29)20-36(35)48(56)41(47)23-33-25-45-51(61-33)39-28-44-40(27-43(39)53(59-45)15-7-1-8-16-53)52-46(60-54(44)17-9-2-10-18-54)26-34(62-52)24-42-49(57)37-21-31-13-5-6-14-32(31)22-38(37)50(42)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(61-41)35-24-38-36(23-37(35)51(59-39)15-7-1-8-16-51)50-40(60-52(38)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)18-26-20-38-44(58-26)34-22-37-35(23-36(34)46(56-38)12-4-2-5-13-46)45-39(57-47(37)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;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;19-26H,1-18H2/b;;;32-18-,33-19-;
InChIKeyGQPCMDCGVDSSMF-PRZZNDIXSA-N
XLogP64.12
TPSA483.14 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds10
Heavy Atoms307
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004253.24
LogP ≤ 564.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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Frequently Asked Questions

What is the IUPAC name of CID 165052740?
The IUPAC name of CID 165052740 (CID 165052740) is not available.
What is the SMILES notation for CID 165052740?
The canonical SMILES for CID 165052740 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC31CCCCC1.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2OC42CCCCC2)C(=O)C2CCCCC12.
What is the InChIKey of CID 165052740?
The InChIKey is GQPCMDCGVDSSMF-PRZZNDIXSA-N. The full InChI is InChI=1S/C62H42O6S2.C54H38O6S2.C52H56N2O6S2.C48H35F3O6S2.C44H44N2O6S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(69-41)47-32-52-48(31-51(47)61(67-53)15-7-1-8-16-61)60-54(68-62(52)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-47-35-19-29-11-3-4-12-30(29)20-36(35)48(56)41(47)23-33-25-45-51(61-33)39-28-44-40(27-43(39)53(59-45)15-7-1-8-16-53)52-46(60-54(44)17-9-2-10-18-54)26-34(62-52)24-42-49(57)37-21-31-13-5-6-14-32(31)22-38(37)50(42)58;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(61-41)35-24-38-36(23-37(35)51(59-39)15-7-1-8-16-51)50-40(60-52(38)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)18-26-20-38-44(58-26)34-22-37-35(23-36(34)46(56-38)12-4-2-5-13-46)45-39(57-47(37)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;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-31-41(53-33)27-20-30-28(19-29(27)43(51-31)15-7-1-8-16-43)42-32(52-44(30)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;23-34H,1-22H2;8-11,16-23H,2-7,12-15H2,1H3;19-26H,1-18H2/b;;;32-18-,33-19-;.
What are the key properties of CID 165052740?
CID 165052740 has a molecular weight of 4253.24 g/mol, XLogP of 64.12, 10 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165052740 is sourced from PubChem (CID 165052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).