CID 160827828

C171H157N16O7Pt2-3 — CID 160827828

About CID 160827828

CID 160827828 (PubChem CID 160827828) has the molecular formula C171H157N16O7Pt2-3 and a molecular weight of 2938.40 g/mol.

Molecular Properties

• Compound Name: CID 160827828
• PubChem CID: 160827828
• Molecular Formula: C171H157N16O7Pt2-3
• Molecular Weight: 2938.40 g/mol
• Exact Mass: 2936.17
• IUPAC Name: —
• SMILES: CCC(COCc1cc(C)c(-n2cc3c4cccc(C)c4c4nc(C)c[c-]c4c3n2)c(C)c1)OC.CCC(COc1ccc(-n2cnc3c4[c-]ccnc4c4c(C)cccc4c32)cc1)OC.CCC(Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1)OC.CCC(Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1)OC.Cc1c[c-]c2c3c(c4cccc(C)c4c2n1)CN(c1c(C)cccc1C)[N-]3.Cc1cccc2c1c1ncc[c-]c1c1ncn(-c3ccccc3)c21.[Pt+2].[Pt]
• InChI: InChI=1S/C41H34N2O.C30H32N3O2.C29H32N2O2.C26H24N3O2.C24H21N3.C21H14N3.2Pt/c1-3-33(44-2)24-28-20-22-29(23-21-28)30-25-31(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-32(26-30)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-7-23(34-6)17-35-16-22-13-19(3)30(20(4)14-22)33-15-26-24-10-8-9-18(2)27(24)29-25(28(26)32-33)12-11-21(5)31-29;1-6-26(32-5)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)27-30-31-28(33-27)24-15-17-25(18-16-24)29(2,3)4;1-4-19(30-3)15-31-20-12-10-18(11-13-20)29-16-28-25-22-9-6-14-27-24(22)23-17(2)7-5-8-21(23)26(25)29;1-14-7-6-10-18-20-13-27(24-15(2)8-5-9-16(24)3)26-22(20)19-12-11-17(4)25-23(19)21(14)18;1-14-7-5-10-16-18(14)19-17(11-6-12-22-19)20-21(16)24(13-23-20)15-8-3-2-4-9-15;;/h4-23,25-27,33H,3,24H2,1-2H3;8-11,13-15,23H,7,16-17H2,1-6H3;7-18,26H,6,19H2,1-5H3;5-8,10-14,16,19H,4,15H2,1-3H3;5-11H,13H2,1-4H3;2-10,12-13H,1H3;;/q;-1;;-1;-2;-1;;+2
• InChIKey: UZUIRLBDZPWAHB-UHFFFAOYSA-N
• XLogP: 41.39
• TPSA: 226.52 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2938.40
LogP ≤ 5	41.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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 160827828?

The IUPAC name of CID 160827828 (CID 160827828) is not available.

What is the SMILES notation for CID 160827828?

The canonical SMILES for CID 160827828 is CCC(COCc1cc(C)c(-n2cc3c4cccc(C)c4c4nc(C)c[c-]c4c3n2)c(C)c1)OC.CCC(COc1ccc(-n2cnc3c4[c-]ccnc4c4c(C)cccc4c32)cc1)OC.CCC(Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1)OC.CCC(Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1)OC.Cc1c[c-]c2c3c(c4cccc(C)c4c2n1)CN(c1c(C)cccc1C)[N-]3.Cc1cccc2c1c1ncc[c-]c1c1ncn(-c3ccccc3)c21.[Pt+2].[Pt].

What is the InChIKey of CID 160827828?

The InChIKey is UZUIRLBDZPWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O.C30H32N3O2.C29H32N2O2.C26H24N3O2.C24H21N3.C21H14N3.2Pt/c1-3-33(44-2)24-28-20-22-29(23-21-28)30-25-31(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-32(26-30)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-7-23(34-6)17-35-16-22-13-19(3)30(20(4)14-22)33-15-26-24-10-8-9-18(2)27(24)29-25(28(26)32-33)12-11-21(5)31-29;1-6-26(32-5)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)27-30-31-28(33-27)24-15-17-25(18-16-24)29(2,3)4;1-4-19(30-3)15-31-20-12-10-18(11-13-20)29-16-28-25-22-9-6-14-27-24(22)23-17(2)7-5-8-21(23)26(25)29;1-14-7-6-10-18-20-13-27(24-15(2)8-5-9-16(24)3)26-22(20)19-12-11-17(4)25-23(19)21(14)18;1-14-7-5-10-16-18(14)19-17(11-6-12-22-19)20-21(16)24(13-23-20)15-8-3-2-4-9-15;;/h4-23,25-27,33H,3,24H2,1-2H3;8-11,13-15,23H,7,16-17H2,1-6H3;7-18,26H,6,19H2,1-5H3;5-8,10-14,16,19H,4,15H2,1-3H3;5-11H,13H2,1-4H3;2-10,12-13H,1H3;;/q;-1;;-1;-2;-1;;+2.

What are the key properties of CID 160827828?

CID 160827828 has a molecular weight of 2938.40 g/mol, XLogP of 41.39, 29 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160827828 is sourced from PubChem (CID 160827828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).