2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol

C60H51N3O — CID 170542382

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol (PubChem CID 170542382) has the molecular formula C60H51N3O and a molecular weight of 830.09 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• PubChem CID: 170542382
• Molecular Formula: C60H51N3O
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.40
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7n(-c7cccc(-c8ccccc8)c7)c6c5)n4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C60H51N3O/c1-59(2,3)46-32-44(33-47(38-46)60(4,5)6)45-35-54(62-55(36-45)51-24-11-13-28-58(51)64)42-21-14-20-41(31-42)52-25-16-26-53(61-52)43-29-30-50-49-23-10-12-27-56(49)63(57(50)37-43)48-22-15-19-40(34-48)39-17-8-7-9-18-39/h7-38,64H,1-6H3
• InChIKey: IOTXZBWKPOKBIX-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol (CID 170542382) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

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

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7n(-c7cccc(-c8ccccc8)c7)c6c5)n4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The InChIKey is IOTXZBWKPOKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H51N3O/c1-59(2,3)46-32-44(33-47(38-46)60(4,5)6)45-35-54(62-55(36-45)51-24-11-13-28-58(51)64)42-21-14-20-41(31-42)52-25-16-26-53(61-52)43-29-30-50-49-23-10-12-27-56(49)63(57(50)37-43)48-22-15-19-40(34-48)39-17-8-7-9-18-39/h7-38,64H,1-6H3.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol has a molecular weight of 830.09 g/mol, XLogP of 15.88, 7 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-[6-[9-(3-phenylphenyl)carbazol-2-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 170542382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).