1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)

C39H36N2OPt — CID 156667164

About 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)

1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+) (PubChem CID 156667164) has the molecular formula C39H36N2OPt and a molecular weight of 743.81 g/mol. Its IUPAC name is 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+).

Molecular Properties

• Compound Name: 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)
• PubChem CID: 156667164
• Molecular Formula: C39H36N2OPt
• Molecular Weight: 743.81 g/mol
• Exact Mass: 743.25
• IUPAC Name: 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)
• SMILES: CC(C)(C)Cc1cccc2c1ccc1ccnc(-c3[c-]c(Oc4[c-]c(-c5cc(C(C)(C)C)ccn5)ccc4)ccc3)c12.[Pt+2]
• InChI: InChI=1S/C39H36N2O.Pt/c1-38(2,3)25-29-12-9-15-34-33(29)17-16-26-18-20-41-37(36(26)34)28-11-8-14-32(23-28)42-31-13-7-10-27(22-31)35-24-30(19-21-40-35)39(4,5)6;/h7-21,24H,25H2,1-6H3;/q-2;+2
• InChIKey: ZAZHBXAPRCMUAU-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.81
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)?

The IUPAC name of 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+) (CID 156667164) is 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+).

What is the SMILES notation for 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)?

The canonical SMILES for 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+) is CC(C)(C)Cc1cccc2c1ccc1ccnc(-c3[c-]c(Oc4[c-]c(-c5cc(C(C)(C)C)ccn5)ccc4)ccc3)c12.[Pt+2].

What is the InChIKey of 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)?

The InChIKey is ZAZHBXAPRCMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O.Pt/c1-38(2,3)25-29-12-9-15-34-33(29)17-16-26-18-20-41-37(36(26)34)28-11-8-14-32(23-28)42-31-13-7-10-27(22-31)35-24-30(19-21-40-35)39(4,5)6;/h7-21,24H,25H2,1-6H3;/q-2;+2.

What are the key properties of 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+)?

1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+) has a molecular weight of 743.81 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)benzo[h]isoquinoline;platinum(2+) is sourced from PubChem (CID 156667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).