CID 165055220

C284H202F8N22O32S16 — CID 165055220

About CID 165055220

CID 165055220 (PubChem CID 165055220) has the molecular formula C284H202F8N22O32S16 and a molecular weight of 5099.92 g/mol.

Molecular Properties

• Compound Name: CID 165055220
• PubChem CID: 165055220
• Molecular Formula: C284H202F8N22O32S16
• Molecular Weight: 5099.92 g/mol
• Exact Mass: 5095.03
• IUPAC Name: —
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)nc1OC31CCCCC1.CCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2OC42CCCCC2)SC1=S.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C60H40N2O6S2.C52H36N2O6S2.C50H28F4N6O4S2.C44H28F4N2O6S2.C42H36N6O6S2.C36H34N4O4S6/c63-51-39-23-35-19-31-11-3-4-12-32(31)20-36(35)24-40(39)52(64)45(51)29-49-61-57-55(69-49)43-28-48-44(27-47(43)59(67-57)15-7-1-8-16-59)56-58(68-60(48)17-9-2-10-18-60)62-50(70-56)30-46-53(65)41-25-37-21-33-13-5-6-14-34(33)22-38(37)26-42(41)54(46)66;55-43-31-19-27-11-3-4-12-28(27)20-32(31)44(56)37(43)25-41-53-49-47(61-41)35-24-40-36(23-39(35)51(59-49)15-7-1-8-16-51)48-50(60-52(40)17-9-2-10-18-52)54-42(62-48)26-38-45(57)33-21-29-13-5-6-14-30(29)22-34(33)46(38)58;1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62;45-29-13-19-20(14-30(29)46)36(52)25(35(19)51)17-33-49-41-39(57-33)23-12-28-24(11-27(23)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-34(58-40)18-26-37(53)21-15-31(47)32(48)16-22(21)38(26)54;1-21-23(37(49)47(3)39(51)27(21)19-43)17-31-45-35-33(55-31)25-15-30-26(16-29(25)41(53-35)11-7-5-8-12-41)34-36(54-42(30)13-9-6-10-14-42)46-32(56-34)18-24-22(2)28(20-44)40(52)48(4)38(24)50;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)35(43-29)11-7-5-8-12-35)28-30(44-36(22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h3-6,11-14,19-30H,1-2,7-10,15-18H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;13-20H,3-12H2;11-18H,1-10H2;15-18H,5-14H2,1-4H3;15-18H,3-14H2,1-2H3/b;;29-19-,30-20-,41-37+,42-38?;;2*23-17+,24-18+
• InChIKey: QHOYUJOSGFMUEM-MKSHEIMKSA-N
• XLogP: 66.78
• TPSA: 723.68 Ų
• H-Bond Acceptors: 64
• Rotatable Bonds: 14
• Heavy Atoms: 362
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5099.92
LogP ≤ 5	66.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of CID 165055220?

The IUPAC name of CID 165055220 (CID 165055220) is not available.

What is the SMILES notation for CID 165055220?

The canonical SMILES for CID 165055220 is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)nc1OC31CCCCC1.CCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2OC42CCCCC2)SC1=S.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of CID 165055220?

The InChIKey is QHOYUJOSGFMUEM-MKSHEIMKSA-N. The full InChI is InChI=1S/C60H40N2O6S2.C52H36N2O6S2.C50H28F4N6O4S2.C44H28F4N2O6S2.C42H36N6O6S2.C36H34N4O4S6/c63-51-39-23-35-19-31-11-3-4-12-32(31)20-36(35)24-40(39)52(64)45(51)29-49-61-57-55(69-49)43-28-48-44(27-47(43)59(67-57)15-7-1-8-16-59)56-58(68-60(48)17-9-2-10-18-60)62-50(70-56)30-46-53(65)41-25-37-21-33-13-5-6-14-34(33)22-38(37)26-42(41)54(46)66;55-43-31-19-27-11-3-4-12-28(27)20-32(31)44(56)37(43)25-41-53-49-47(61-41)35-24-40-36(23-39(35)51(59-49)15-7-1-8-16-51)48-50(60-52(40)17-9-2-10-18-52)54-42(62-48)26-38-45(57)33-21-29-13-5-6-14-30(29)22-34(33)46(38)58;1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62;45-29-13-19-20(14-30(29)46)36(52)25(35(19)51)17-33-49-41-39(57-33)23-12-28-24(11-27(23)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-34(58-40)18-26-37(53)21-15-31(47)32(48)16-22(21)38(26)54;1-21-23(37(49)47(3)39(51)27(21)19-43)17-31-45-35-33(55-31)25-15-30-26(16-29(25)41(53-35)11-7-5-8-12-41)34-36(54-42(30)13-9-6-10-14-42)46-32(56-34)18-24-22(2)28(20-44)40(52)48(4)38(24)50;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)35(43-29)11-7-5-8-12-35)28-30(44-36(22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h3-6,11-14,19-30H,1-2,7-10,15-18H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;13-20H,3-12H2;11-18H,1-10H2;15-18H,5-14H2,1-4H3;15-18H,3-14H2,1-2H3/b;;29-19-,30-20-,41-37+,42-38?;;2*23-17+,24-18+.

What are the key properties of CID 165055220?

CID 165055220 has a molecular weight of 5099.92 g/mol, XLogP of 66.78, 14 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165055220 is sourced from PubChem (CID 165055220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).