CID 164965521

C260H172F8O20S15 — CID 164965521

IUPAC—
SMILESO=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc(F)c(F)cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc%10ccccc%10cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C60H40O4S3.C52H32F4O4S3.2C52H36O4S3.C44H28F4O4S3/c61-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(62)45(51)27-39-28-47-49(59(39)15-7-1-8-16-59)56-50(60(47)17-9-2-10-18-60)57-58(67-56)55-48(66-57)30-40(65-55)29-46-53(63)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)64;53-36-15-23-11-29-30(12-24(23)16-37(36)54)44(58)33(43(29)57)19-27-20-35-41(51(27)7-3-1-4-8-51)48-42(52(35)9-5-2-6-10-52)49-50(63-48)47-40(62-49)22-28(61-47)21-34-45(59)31-13-25-17-38(55)39(56)18-26(25)14-32(31)46(34)60;2*53-43-33-19-27-11-3-4-12-28(27)20-34(33)44(54)37(43)23-31-24-39-41(51(31)15-7-1-8-16-51)48-42(52(39)17-9-2-10-18-52)49-50(59-48)47-40(58-49)26-32(57-47)25-38-45(55)35-21-29-13-5-6-14-30(29)22-36(35)46(38)56;45-28-15-21-22(16-29(28)46)36(50)25(35(21)49)11-19-12-27-33(43(19)7-3-1-4-8-43)40-34(44(27)9-5-2-6-10-44)41-42(55-40)39-32(54-41)14-20(53-39)13-26-37(51)23-17-30(47)31(48)18-24(23)38(26)52/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2
InChIKeyCKSBDNGBXAZNCR-UHFFFAOYSA-N
MW4249.20 g/mol
LogP70.17
Rot. Bonds10

About CID 164965521

CID 164965521 (PubChem CID 164965521) has the molecular formula C260H172F8O20S15 and a molecular weight of 4249.20 g/mol.

Molecular Properties

Compound NameCID 164965521
PubChem CID164965521
Molecular FormulaC260H172F8O20S15
Molecular Weight4249.20 g/mol
Exact Mass4244.81
IUPAC Name—
SMILESO=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc(F)c(F)cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc%10ccccc%10cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C60H40O4S3.C52H32F4O4S3.2C52H36O4S3.C44H28F4O4S3/c61-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(62)45(51)27-39-28-47-49(59(39)15-7-1-8-16-59)56-50(60(47)17-9-2-10-18-60)57-58(67-56)55-48(66-57)30-40(65-55)29-46-53(63)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)64;53-36-15-23-11-29-30(12-24(23)16-37(36)54)44(58)33(43(29)57)19-27-20-35-41(51(27)7-3-1-4-8-51)48-42(52(35)9-5-2-6-10-52)49-50(63-48)47-40(62-49)22-28(61-47)21-34-45(59)31-13-25-17-38(55)39(56)18-26(25)14-32(31)46(34)60;2*53-43-33-19-27-11-3-4-12-28(27)20-34(33)44(54)37(43)23-31-24-39-41(51(31)15-7-1-8-16-51)48-42(52(39)17-9-2-10-18-52)49-50(59-48)47-40(58-49)26-32(57-47)25-38-45(55)35-21-29-13-5-6-14-30(29)22-36(35)46(38)56;45-28-15-21-22(16-29(28)46)36(50)25(35(21)49)11-19-12-27-33(43(19)7-3-1-4-8-43)40-34(44(27)9-5-2-6-10-44)41-42(55-40)39-32(54-41)14-20(53-39)13-26-37(51)23-17-30(47)31(48)18-24(23)38(26)52/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2
InChIKeyCKSBDNGBXAZNCR-UHFFFAOYSA-N
XLogP70.17
TPSA341.40 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds10
Heavy Atoms303
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004249.20
LogP ≤ 570.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 164965521?
The IUPAC name of CID 164965521 (CID 164965521) is not available.
What is the SMILES notation for CID 164965521?
The canonical SMILES for CID 164965521 is O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(F)c(F)cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc(F)c(F)cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc%10ccccc%10cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9cc(F)c(F)cc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc9ccccc9cc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of CID 164965521?
The InChIKey is CKSBDNGBXAZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40O4S3.C52H32F4O4S3.2C52H36O4S3.C44H28F4O4S3/c61-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(62)45(51)27-39-28-47-49(59(39)15-7-1-8-16-59)56-50(60(47)17-9-2-10-18-60)57-58(67-56)55-48(66-57)30-40(65-55)29-46-53(63)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)64;53-36-15-23-11-29-30(12-24(23)16-37(36)54)44(58)33(43(29)57)19-27-20-35-41(51(27)7-3-1-4-8-51)48-42(52(35)9-5-2-6-10-52)49-50(63-48)47-40(62-49)22-28(61-47)21-34-45(59)31-13-25-17-38(55)39(56)18-26(25)14-32(31)46(34)60;2*53-43-33-19-27-11-3-4-12-28(27)20-34(33)44(54)37(43)23-31-24-39-41(51(31)15-7-1-8-16-51)48-42(52(39)17-9-2-10-18-52)49-50(59-48)47-40(58-49)26-32(57-47)25-38-45(55)35-21-29-13-5-6-14-30(29)22-36(35)46(38)56;45-28-15-21-22(16-29(28)46)36(50)25(35(21)49)11-19-12-27-33(43(19)7-3-1-4-8-43)40-34(44(27)9-5-2-6-10-44)41-42(55-40)39-32(54-41)14-20(53-39)13-26-37(51)23-17-30(47)31(48)18-24(23)38(26)52/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-26H,1-2,7-10,15-18H2;11-18H,1-10H2.
What are the key properties of CID 164965521?
CID 164965521 has a molecular weight of 4249.20 g/mol, XLogP of 70.17, 10 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164965521 is sourced from PubChem (CID 164965521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).