2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol

C55H46N4O — CID 176614293

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol (PubChem CID 176614293) has the molecular formula C55H46N4O and a molecular weight of 779.00 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol
• PubChem CID: 176614293
• Molecular Formula: C55H46N4O
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.37
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccn4)c3)n2)c(O)c1
• InChI: InChI=1S/C55H46N4O/c1-54(2,3)40-28-38(29-41(33-40)55(4,5)6)39-31-49(58-50(32-39)47-24-23-42(56-7)34-52(47)60)37-16-13-15-36(27-37)48-30-35(25-26-57-48)44-20-14-21-46-45-19-11-12-22-51(45)59(53(44)46)43-17-9-8-10-18-43/h8-34,60H,1-6H3
• InChIKey: DDPXWBKJZDPPGI-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 55.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	14.76
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-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol (CID 176614293) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol.

What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol?

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol is [C-]#[N+]c1ccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccn4)c3)n2)c(O)c1.

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol?

The InChIKey is DDPXWBKJZDPPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4O/c1-54(2,3)40-28-38(29-41(33-40)55(4,5)6)39-31-49(58-50(32-39)47-24-23-42(56-7)34-52(47)60)37-16-13-15-36(27-37)48-30-35(25-26-57-48)44-20-14-21-46-45-19-11-12-22-51(45)59(53(44)46)43-17-9-8-10-18-43/h8-34,60H,1-6H3.

What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol?

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol has a molecular weight of 779.00 g/mol, XLogP of 14.76, 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-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-isocyanophenol is sourced from PubChem (CID 176614293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).