2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole

C66H70N4O — CID 177128507

About 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole (PubChem CID 177128507) has the molecular formula C66H70N4O and a molecular weight of 940.34 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole
• PubChem CID: 177128507
• Molecular Formula: C66H70N4O
• Molecular Weight: 940.34 g/mol
• Exact Mass: 939.59
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4cc(CCC)c5c6cc(CCC)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H70N4O/c1-12-22-44-31-32-57-56(34-44)62-46(23-13-2)37-53(42-60(62)70(57)61-30-19-20-33-67-61)71-52-27-21-26-51(41-52)68-43-69(59-29-18-17-28-58(59)68)63-54(45-24-15-14-16-25-45)39-50(66(9,10)11)40-55(63)47-35-48(64(3,4)5)38-49(36-47)65(6,7)8/h14-21,24-42H,12-13,22-23,43H2,1-11H3/i14D,15D,16D,24D,25D
• InChIKey: NGGFLUDMBCUKBO-SUEVJQTPSA-N
• XLogP: 18.35
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.34
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole (CID 177128507) is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4cc(CCC)c5c6cc(CCC)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole?

The InChIKey is NGGFLUDMBCUKBO-SUEVJQTPSA-N. The full InChI is InChI=1S/C66H70N4O/c1-12-22-44-31-32-57-56(34-44)62-46(23-13-2)37-53(42-60(62)70(57)61-30-19-20-33-67-61)71-52-27-21-26-51(41-52)68-43-69(59-29-18-17-28-58(59)68)63-54(45-24-15-14-16-25-45)39-50(66(9,10)11)40-55(63)47-35-48(64(3,4)5)38-49(36-47)65(6,7)8/h14-21,24-42H,12-13,22-23,43H2,1-11H3/i14D,15D,16D,24D,25D.

What are the key properties of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole?

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole has a molecular weight of 940.34 g/mol, XLogP of 18.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 177128507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).