CID 161186451

C164H126N12O2Pt4S2 — CID 161186451

About CID 161186451

CID 161186451 (PubChem CID 161186451) has the molecular formula C164H126N12O2Pt4S2 and a molecular weight of 3141.34 g/mol.

Molecular Properties

• Compound Name: CID 161186451
• PubChem CID: 161186451
• Molecular Formula: C164H126N12O2Pt4S2
• Molecular Weight: 3141.34 g/mol
• Exact Mass: 3138.82
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc2c3[c-]c(ccc3)oc3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(nc5c4n3)c3cc(C(C)(C)C)cc4c(c1)c2[n-]c34.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)cc(n1)-c1[c-]c(ccc1)Sc1cccc-2n1.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1ccc3c(n1)-c1nc(ccc1CC3)Oc1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1-c1cc(-c3ccccc3)cc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cccc(n1)S2
• InChI: InChI=1S/C50H39N3O.C42H35N3S.C38H33N3O.C34H19N3S.4Pt/c1-49(2,3)32-23-39-31-18-13-19-34(22-31)54-44-28-38(30-16-11-8-12-17-30)36-21-20-35-37(29-14-9-7-10-15-29)27-43(51-47(35)48(36)52-44)42-26-33(50(4,5)6)25-41-40(24-32)45(39)53-46(41)42;1-41(2,3)28-21-31-32-22-29(42(4,5)6)24-34-37-20-27(25-12-8-7-9-13-25)19-36(43-37)26-14-10-15-30(18-26)46-38-17-11-16-35(44-38)33(23-28)39(31)45-40(32)34;1-37(2,3)24-17-27-23-8-7-9-26(16-23)42-32-15-13-22-11-10-21-12-14-31(39-33(21)34(22)40-32)30-20-25(38(4,5)6)19-29-28(18-24)35(27)41-36(29)30;1-2-8-21(9-3-1)23-19-30-22-10-4-11-24(18-22)38-32-17-7-16-29(36-32)27-14-5-12-25-26-13-6-15-28(31(20-23)35-30)34(26)37-33(25)27;;;;/h7-21,23-28H,1-6H3;7-17,19-24H,1-6H3;7-9,12-15,17-20H,10-11H2,1-6H3;1-17,19-20H;;;;/q4*-2;4*+2
• InChIKey: HDDOECKRDVZOTF-UHFFFAOYSA-N
• XLogP: 42.66
• TPSA: 181.89 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3141.34
LogP ≤ 5	42.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161186451?

The IUPAC name of CID 161186451 (CID 161186451) is not available.

What is the SMILES notation for CID 161186451?

The canonical SMILES for CID 161186451 is CC(C)(C)c1cc2c3[c-]c(ccc3)oc3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(nc5c4n3)c3cc(C(C)(C)C)cc4c(c1)c2[n-]c34.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)cc(n1)-c1[c-]c(ccc1)Sc1cccc-2n1.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1ccc3c(n1)-c1nc(ccc1CC3)Oc1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cccc1-c1cc(-c3ccccc3)cc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cccc(n1)S2.

What is the InChIKey of CID 161186451?

The InChIKey is HDDOECKRDVZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O.C42H35N3S.C38H33N3O.C34H19N3S.4Pt/c1-49(2,3)32-23-39-31-18-13-19-34(22-31)54-44-28-38(30-16-11-8-12-17-30)36-21-20-35-37(29-14-9-7-10-15-29)27-43(51-47(35)48(36)52-44)42-26-33(50(4,5)6)25-41-40(24-32)45(39)53-46(41)42;1-41(2,3)28-21-31-32-22-29(42(4,5)6)24-34-37-20-27(25-12-8-7-9-13-25)19-36(43-37)26-14-10-15-30(18-26)46-38-17-11-16-35(44-38)33(23-28)39(31)45-40(32)34;1-37(2,3)24-17-27-23-8-7-9-26(16-23)42-32-15-13-22-11-10-21-12-14-31(39-33(21)34(22)40-32)30-20-25(38(4,5)6)19-29-28(18-24)35(27)41-36(29)30;1-2-8-21(9-3-1)23-19-30-22-10-4-11-24(18-22)38-32-17-7-16-29(36-32)27-14-5-12-25-26-13-6-15-28(31(20-23)35-30)34(26)37-33(25)27;;;;/h7-21,23-28H,1-6H3;7-17,19-24H,1-6H3;7-9,12-15,17-20H,10-11H2,1-6H3;1-17,19-20H;;;;/q4*-2;4*+2.

What are the key properties of CID 161186451?

CID 161186451 has a molecular weight of 3141.34 g/mol, XLogP of 42.66, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161186451 is sourced from PubChem (CID 161186451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).