CID 164951359

C258H193F7N12O28S24 — CID 164951359

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.N#CC(C#N)=Cc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1
InChIInChI=1S/C52H54N2O6S4.C48H33F3O6S4.C46H28F4O6S4.C46H32O6S4.C34H24N4O2S4.C32H22N6O2S4/c55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-19-11-23-25(35(51)37(53)31(23)27(49)13-19)15-21-17-29-39(57-21)41-33(45(55-29)7-3-1-4-8-45)43-44(59-41)34-42(60-43)40-30(56-46(34)9-5-2-6-10-46)18-22(58-40)16-26-24-12-20(48)14-28(50)32(24)38(54)36(26)52;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;35-15-19(16-36)11-21-13-23-27(41-21)29-25(33(39-23)7-3-1-4-8-33)31-32(43-29)26-30(44-31)28-24(40-34(26)9-5-2-6-10-34)14-22(42-28)12-20(17-37)18-38;33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;11-14H,1-10H2;11-12H,1-10H2/b;30-18-,31-19-;25-15-,26-16-;29-19-,30-20-;;
InChIKeyKGCCPKHUWMJGFB-CGBRXNPVSA-N
MW4812.03 g/mol
LogP72.07
Rot. Bonds12

About CID 164951359

CID 164951359 (PubChem CID 164951359) has the molecular formula C258H193F7N12O28S24 and a molecular weight of 4812.03 g/mol.

Molecular Properties

Compound NameCID 164951359
PubChem CID164951359
Molecular FormulaC258H193F7N12O28S24
Molecular Weight4812.03 g/mol
Exact Mass4806.72
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.N#CC(C#N)=Cc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1
InChIInChI=1S/C52H54N2O6S4.C48H33F3O6S4.C46H28F4O6S4.C46H32O6S4.C34H24N4O2S4.C32H22N6O2S4/c55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-19-11-23-25(35(51)37(53)31(23)27(49)13-19)15-21-17-29-39(57-21)41-33(45(55-29)7-3-1-4-8-45)43-44(59-41)34-42(60-43)40-30(56-46(34)9-5-2-6-10-46)18-22(58-40)16-26-24-12-20(48)14-28(50)32(24)38(54)36(26)52;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;35-15-19(16-36)11-21-13-23-27(41-21)29-25(33(39-23)7-3-1-4-8-33)31-32(43-29)26-30(44-31)28-24(40-34(26)9-5-2-6-10-34)14-22(42-28)12-20(17-37)18-38;33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;11-14H,1-10H2;11-12H,1-10H2/b;30-18-,31-19-;25-15-,26-16-;29-19-,30-20-;;
InChIKeyKGCCPKHUWMJGFB-CGBRXNPVSA-N
XLogP72.07
TPSA623.64 Ų
H-Bond Donors
H-Bond Acceptors64
Rotatable Bonds12
Heavy Atoms329
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004812.03
LogP ≤ 572.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1064

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Frequently Asked Questions

What is the IUPAC name of CID 164951359?
The IUPAC name of CID 164951359 (CID 164951359) is not available.
What is the SMILES notation for CID 164951359?
The canonical SMILES for CID 164951359 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.N#CC(C#N)=Cc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC41CCCCC1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC41CCCCC1.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3c(F)cc(F)cc32)cc1OC41CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1.
What is the InChIKey of CID 164951359?
The InChIKey is KGCCPKHUWMJGFB-CGBRXNPVSA-N. The full InChI is InChI=1S/C52H54N2O6S4.C48H33F3O6S4.C46H28F4O6S4.C46H32O6S4.C34H24N4O2S4.C32H22N6O2S4/c55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-19-11-23-25(35(51)37(53)31(23)27(49)13-19)15-21-17-29-39(57-21)41-33(45(55-29)7-3-1-4-8-45)43-44(59-41)34-42(60-43)40-30(56-46(34)9-5-2-6-10-46)18-22(58-40)16-26-24-12-20(48)14-28(50)32(24)38(54)36(26)52;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;35-15-19(16-36)11-21-13-23-27(41-21)29-25(33(39-23)7-3-1-4-8-33)31-32(43-29)26-30(44-31)28-24(40-34(26)9-5-2-6-10-34)14-22(42-28)12-20(17-37)18-38;33-13-17(14-34)37-21-11-19-25(41-21)27-23(31(39-19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(40-32(24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;11-14H,1-10H2;11-12H,1-10H2/b;30-18-,31-19-;25-15-,26-16-;29-19-,30-20-;;.
What are the key properties of CID 164951359?
CID 164951359 has a molecular weight of 4812.03 g/mol, XLogP of 72.07, 12 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164951359 is sourced from PubChem (CID 164951359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).