(3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)

C72H84N4OPt — CID 170934079

About (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)

(3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+) (PubChem CID 170934079) has the molecular formula C72H84N4OPt and a molecular weight of 1216.57 g/mol. Its IUPAC name is (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+).

Molecular Properties

• Compound Name: (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)
• PubChem CID: 170934079
• Molecular Formula: C72H84N4OPt
• Molecular Weight: 1216.57 g/mol
• Exact Mass: 1215.63
• IUPAC Name: (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)
• SMILES: Cc1cc(Oc2[c-]c(C3=N[C@]4(C)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5[C@]4(C)N3c3c(C(C)C)cccc3C(C)C)cc(C(C)(C)C)c2)[c-]c(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1.[Pt+2]
• InChI: InChI=1S/C72H84N4O.Pt/c1-43(2)54-24-22-25-55(44(3)4)63(54)76-64(74-71(20)58-30-27-47(66(6,7)8)39-56(58)57-40-48(67(9,10)11)28-31-59(57)72(71,76)21)46-36-50(69(15,16)17)38-53(37-46)77-52-35-45(5)34-51(42-52)75-62-32-29-49(68(12,13)14)41-61(62)70(18,19)60-26-23-33-73-65(60)75;/h22-36,38-41,43-44H,1-21H3;/q-2;+2/t71-,72+;/m1./s1
• InChIKey: BFOKTSCGIUOMGS-BYUWFRHHSA-N
• XLogP: 19.40
• TPSA: 40.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.57
LogP ≤ 5	19.40
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,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)?

The IUPAC name of (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+) (CID 170934079) is (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+).

What is the SMILES notation for (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)?

The canonical SMILES for (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+) is Cc1cc(Oc2[c-]c(C3=N[C@]4(C)c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc5[C@]4(C)N3c3c(C(C)C)cccc3C(C)C)cc(C(C)(C)C)c2)[c-]c(N2c3ccc(C(C)(C)C)cc3C(C)(C)c3cccnc32)c1.[Pt+2].

What is the InChIKey of (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)?

The InChIKey is BFOKTSCGIUOMGS-BYUWFRHHSA-N. The full InChI is InChI=1S/C72H84N4O.Pt/c1-43(2)54-24-22-25-55(44(3)4)63(54)76-64(74-71(20)58-30-27-47(66(6,7)8)39-56(58)57-40-48(67(9,10)11)28-31-59(57)72(71,76)21)46-36-50(69(15,16)17)38-53(37-46)77-52-35-45(5)34-51(42-52)75-62-32-29-49(68(12,13)14)41-61(62)70(18,19)60-26-23-33-73-65(60)75;/h22-36,38-41,43-44H,1-21H3;/q-2;+2/t71-,72+;/m1./s1.

What are the key properties of (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+)?

(3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+) has a molecular weight of 1216.57 g/mol, XLogP of 19.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,11bR)-6,9-ditert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-3a,11b-dimethylphenanthro[9,10-d]imidazole;platinum(2+) is sourced from PubChem (CID 170934079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).