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

C54H46N3OPt- — CID 170542300

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 170542300) has the molecular formula C54H46N3OPt- and a molecular weight of 948.06 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• PubChem CID: 170542300
• Molecular Formula: C54H46N3OPt-
• Molecular Weight: 948.06 g/mol
• Exact Mass: 947.33
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4ncccc4-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C54H46N3O.Pt/c1-53(2,3)39-30-37(31-40(34-39)54(4,5)6)38-32-46(56-47(33-38)44-21-11-13-27-50(44)58)35-17-14-18-36(29-35)52-43(24-16-28-55-52)42-23-15-26-49-51(42)45-22-10-12-25-48(45)57(49)41-19-8-7-9-20-41;/h7-28,30-34,58H,1-6H3;/q-1
• InChIKey: BYAIVXSWSMORFY-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.06
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 170542300) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-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-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is CC(C)(C)c1cc(-c2cc(-c3[c-]c(-c4ncccc4-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.[Pt].

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

The InChIKey is BYAIVXSWSMORFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N3O.Pt/c1-53(2,3)39-30-37(31-40(34-39)54(4,5)6)38-32-46(56-47(33-38)44-21-11-13-27-50(44)58)35-17-14-18-36(29-35)52-43(24-16-28-55-52)42-23-15-26-49-51(42)45-22-10-12-25-48(45)57(49)41-19-8-7-9-20-41;/h7-28,30-34,58H,1-6H3;/q-1;.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 948.06 g/mol, XLogP of 14.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[3-(9-phenylcarbazol-4-yl)-2-pyridinyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 170542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).