(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)

C47H41N3O2Pt — CID 170935564

About (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)

(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+) (PubChem CID 170935564) has the molecular formula C47H41N3O2Pt and a molecular weight of 874.94 g/mol. Its IUPAC name is (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+).

Molecular Properties

• Compound Name: (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
• PubChem CID: 170935564
• Molecular Formula: C47H41N3O2Pt
• Molecular Weight: 874.94 g/mol
• Exact Mass: 874.28
• IUPAC Name: (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
• SMILES: Cc1ccc2c(c1)c1cccnc1n2-c1[c-]c(Oc2[c-]c(C3=N[C@H]4Cc5cc(C)c(C)cc5C[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.[Pt+2]
• InChI: InChI=1S/C47H41N3O2.Pt/c1-28-14-15-43-41(17-28)40-13-10-16-48-45(40)50(43)37-25-36(47(4,5)6)26-39(27-37)51-38-21-34(31-11-8-7-9-12-31)20-35(22-38)46-49-42-23-32-18-29(2)30(3)19-33(32)24-44(42)52-46;/h7-21,25-26,42,44H,23-24H2,1-6H3;/q-2;+2/t42-,44-;/m0./s1
• InChIKey: NUKVKYIPXDXPED-RRCUGSKOSA-N
• XLogP: 10.77
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.94
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)?

The IUPAC name of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+) (CID 170935564) is (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+).

What is the SMILES notation for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)?

The canonical SMILES for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+) is Cc1ccc2c(c1)c1cccnc1n2-c1[c-]c(Oc2[c-]c(C3=N[C@H]4Cc5cc(C)c(C)cc5C[C@@H]4O3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.[Pt+2].

What is the InChIKey of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)?

The InChIKey is NUKVKYIPXDXPED-RRCUGSKOSA-N. The full InChI is InChI=1S/C47H41N3O2.Pt/c1-28-14-15-43-41(17-28)40-13-10-16-48-45(40)50(43)37-25-36(47(4,5)6)26-39(27-37)51-38-21-34(31-11-8-7-9-12-31)20-35(22-38)46-49-42-23-32-18-29(2)30(3)19-33(32)24-44(42)52-46;/h7-21,25-26,42,44H,23-24H2,1-6H3;/q-2;+2/t42-,44-;/m0./s1.

What are the key properties of (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)?

(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+) has a molecular weight of 874.94 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+) is sourced from PubChem (CID 170935564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).