2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol

C49H42N4O2 — CID 158955447

About 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol

2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol (PubChem CID 158955447) has the molecular formula C49H42N4O2 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol
• PubChem CID: 158955447
• Molecular Formula: C49H42N4O2
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.33
• IUPAC Name: 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol
• SMILES: CC(C)(C)c1cc(-c2cc3oc(C(C)(C)C)nc3cc2O)nc(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4ccccn4)cc32)c1
• InChI: InChI=1S/C49H42N4O2/c1-48(2,3)35-26-40(38-28-45-41(29-44(38)54)52-47(55-45)49(4,5)6)51-46(27-35)53-42-22-20-33(32-17-15-31(16-18-32)30-12-8-7-9-13-30)24-37(42)36-21-19-34(25-43(36)53)39-14-10-11-23-50-39/h7-29,54H,1-6H3
• InChIKey: BTMZZAVJSIHMBF-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 76.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol?

The IUPAC name of 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol (CID 158955447) is 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol.

What is the SMILES notation for 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol?

The canonical SMILES for 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol is CC(C)(C)c1cc(-c2cc3oc(C(C)(C)C)nc3cc2O)nc(-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4ccccn4)cc32)c1.

What is the InChIKey of 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol?

The InChIKey is BTMZZAVJSIHMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4O2/c1-48(2,3)35-26-40(38-28-45-41(29-44(38)54)52-47(55-45)49(4,5)6)51-46(27-35)53-42-22-20-33(32-17-15-31(16-18-32)30-12-8-7-9-13-30)24-37(42)36-21-19-34(25-43(36)53)39-14-10-11-23-50-39/h7-29,54H,1-6H3.

What are the key properties of 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol?

2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol has a molecular weight of 718.90 g/mol, XLogP of 12.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[4-tert-butyl-6-[6-(4-phenylphenyl)-2-pyridin-2-ylcarbazol-9-yl]-2-pyridinyl]-1,3-benzoxazol-5-ol is sourced from PubChem (CID 158955447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).