2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

C53H45N4OPt- — CID 168803422

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 168803422) has the molecular formula C53H45N4OPt- and a molecular weight of 949.05 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• PubChem CID: 168803422
• Molecular Formula: C53H45N4OPt-
• Molecular Weight: 949.05 g/mol
• Exact Mass: 948.32
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4cc(-c5cccc6c7ccncc7n(-c7ccccc7)c56)ccn4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C53H45N4O.Pt/c1-52(2,3)39-27-37(28-40(32-39)53(4,5)6)38-30-47(56-48(31-38)45-18-10-11-21-50(45)58)36-15-12-14-35(26-36)46-29-34(22-25-55-46)42-19-13-20-44-43-23-24-54-33-49(43)57(51(42)44)41-16-8-7-9-17-41;/h7-25,27-33,58H,1-6H3;/q-1
• InChIKey: GCVHIQNGFFHYKZ-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.05
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
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 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 168803422) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4cc(-c5cccc6c7ccncc7n(-c7ccccc7)c56)ccn4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The InChIKey is GCVHIQNGFFHYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N4O.Pt/c1-52(2,3)39-27-37(28-40(32-39)53(4,5)6)38-30-47(56-48(31-38)45-18-10-11-21-50(45)58)36-15-12-14-35(26-36)46-29-34(22-25-55-46)42-19-13-20-44-43-23-24-54-33-49(43)57(51(42)44)41-16-8-7-9-17-41;/h7-25,27-33,58H,1-6H3;/q-1;.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 949.05 g/mol, XLogP of 13.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[3,4-b]indol-8-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 168803422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).