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

C55H50N4O — CID 170542380

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol (PubChem CID 170542380) has the molecular formula C55H50N4O and a molecular weight of 783.03 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• PubChem CID: 170542380
• Molecular Formula: C55H50N4O
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.40
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• SMILES: Cc1cc(-n2c3ccccc3c3cc(-c4ccnc(-c5cccc(-c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(-c7ccccc7O)n6)c5)c4)ccc32)cc(C)n1
• InChI: InChI=1S/C55H50N4O/c1-34-24-44(25-35(2)57-34)59-51-18-11-9-16-45(51)47-29-36(20-21-52(47)59)37-22-23-56-48(30-37)38-14-13-15-39(26-38)49-31-41(32-50(58-49)46-17-10-12-19-53(46)60)40-27-42(54(3,4)5)33-43(28-40)55(6,7)8/h9-33,60H,1-8H3
• InChIKey: OSJULOZOOHAUHA-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol (CID 170542380) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

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

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol is Cc1cc(-n2c3ccccc3c3cc(-c4ccnc(-c5cccc(-c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(-c7ccccc7O)n6)c5)c4)ccc32)cc(C)n1.

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

The InChIKey is OSJULOZOOHAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50N4O/c1-34-24-44(25-35(2)57-34)59-51-18-11-9-16-45(51)47-29-36(20-21-52(47)59)37-22-23-56-48(30-37)38-14-13-15-39(26-38)49-31-41(32-50(58-49)46-17-10-12-19-53(46)60)40-27-42(54(3,4)5)33-43(28-40)55(6,7)8/h9-33,60H,1-8H3.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-[9-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol has a molecular weight of 783.03 g/mol, XLogP of 14.22, 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-(2,6-dimethyl-4-pyridinyl)carbazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 170542380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).