1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole

C55H49N3O — CID 168803338

About 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole

1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole (PubChem CID 168803338) has the molecular formula C55H49N3O and a molecular weight of 768.02 g/mol. Its IUPAC name is 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole
• PubChem CID: 168803338
• Molecular Formula: C55H49N3O
• Molecular Weight: 768.02 g/mol
• Exact Mass: 767.39
• IUPAC Name: 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole
• SMILES: COc1ccccc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc(-c3cc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)ccn3)c2)n1
• InChI: InChI=1S/C55H49N3O/c1-54(2,3)41-30-39(31-42(35-41)55(4,5)6)40-33-49(57-50(34-40)47-22-12-14-26-52(47)59-7)38-18-15-17-37(29-38)48-32-36(27-28-56-48)44-23-16-24-46-45-21-11-13-25-51(45)58(53(44)46)43-19-9-8-10-20-43/h8-35H,1-7H3
• InChIKey: LMSGETGTCZOGPH-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.02
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole?

The IUPAC name of 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole (CID 168803338) is 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole.

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

The canonical SMILES for 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole is COc1ccccc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc(-c3cc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)ccn3)c2)n1.

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

The InChIKey is LMSGETGTCZOGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N3O/c1-54(2,3)41-30-39(31-42(35-41)55(4,5)6)40-33-49(57-50(34-40)47-22-12-14-26-52(47)59-7)38-18-15-17-37(29-38)48-32-36(27-28-56-48)44-23-16-24-46-45-21-11-13-25-51(45)58(53(44)46)43-19-9-8-10-20-43/h8-35H,1-7H3.

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

1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole has a molecular weight of 768.02 g/mol, XLogP of 14.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)-2-pyridinyl]phenyl]-4-pyridinyl]-9-phenylcarbazole is sourced from PubChem (CID 168803338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).