2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol

C53H46N4O — CID 168803373

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol (PubChem CID 168803373) has the molecular formula C53H46N4O and a molecular weight of 754.98 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• PubChem CID: 168803373
• Molecular Formula: C53H46N4O
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.37
• IUPAC Name: 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc(-c4cc(-c5ccc6c(c5)c5cccnc5n6-c5ccccc5)ccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C53H46N4O/c1-52(2,3)40-27-38(28-41(33-40)53(4,5)6)39-31-47(56-48(32-39)44-18-10-11-20-50(44)58)37-15-12-14-36(26-37)46-30-35(23-25-54-46)34-21-22-49-45(29-34)43-19-13-24-55-51(43)57(49)42-16-8-7-9-17-42/h7-33,58H,1-6H3
• InChIKey: GDKAJQYGUYXYAT-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	13.60
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-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol?

The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol (CID 168803373) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol.

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

The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(-c4cc(-c5ccc6c(c5)c5cccnc5n6-c5ccccc5)ccn4)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.

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

The InChIKey is GDKAJQYGUYXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O/c1-52(2,3)40-27-38(28-41(33-40)53(4,5)6)39-31-47(56-48(32-39)44-18-10-11-20-50(44)58)37-15-12-14-36(26-37)46-30-35(23-25-54-46)34-21-22-49-45(29-34)43-19-13-24-55-51(43)57(49)42-16-8-7-9-17-42/h7-33,58H,1-6H3.

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

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylpyrido[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol has a molecular weight of 754.98 g/mol, XLogP of 13.60, 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[2,3-b]indol-6-yl)-2-pyridinyl]phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 168803373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).