2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

C68H66N4O — CID 159717140

About 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 159717140) has the molecular formula C68H66N4O and a molecular weight of 955.30 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• PubChem CID: 159717140
• Molecular Formula: C68H66N4O
• Molecular Weight: 955.30 g/mol
• Exact Mass: 954.52
• IUPAC Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3cc(C(C)(C)c4ccccc4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)c1
• InChI: InChI=1S/C68H66N4O/c1-65(2,3)50-34-35-69-64(42-50)72-60-33-30-47(46-22-14-11-15-23-46)36-59(60)58-32-31-56(44-63(58)72)73-57-41-51(66(4,5)6)38-55(43-57)71-45-70(61-28-20-21-29-62(61)71)54-39-52(67(7,8)48-24-16-12-17-25-48)37-53(40-54)68(9,10)49-26-18-13-19-27-49/h11-44H,45H2,1-10H3
• InChIKey: VZMQFUWTXDHRLV-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.30
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole (CID 159717140) is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is CC(C)(C)c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3cc(C(C)(C)c4ccccc4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

The InChIKey is VZMQFUWTXDHRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N4O/c1-65(2,3)50-34-35-69-64(42-50)72-60-33-30-47(46-22-14-11-15-23-46)36-59(60)58-32-31-56(44-63(58)72)73-57-41-51(66(4,5)6)38-55(43-57)71-45-70(61-28-20-21-29-62(61)71)54-39-52(67(7,8)48-24-16-12-17-25-48)37-53(40-54)68(9,10)49-26-18-13-19-27-49/h11-44H,45H2,1-10H3.

What are the key properties of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole?

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 955.30 g/mol, XLogP of 18.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 159717140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).