2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole

C72H66N4O — CID 177115644

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

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole (PubChem CID 177115644) has the molecular formula C72H66N4O and a molecular weight of 1008.38 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole
• PubChem CID: 177115644
• Molecular Formula: C72H66N4O
• Molecular Weight: 1008.38 g/mol
• Exact Mass: 1007.56
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(N6CN(c7c(-c8ccccc8)cc(C(C)(C)C)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c(-c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C72H66N4O/c1-70(2,3)53-38-51(39-54(41-53)71(4,5)6)62-43-55(72(7,8)9)42-61(49-26-15-11-16-27-49)68(62)75-47-74(65-34-21-22-35-66(65)75)56-30-23-31-57(44-56)77-58-36-37-60-59-32-19-20-33-64(59)76(67(60)45-58)69-63(50-28-17-12-18-29-50)40-52(46-73-69)48-24-13-10-14-25-48/h10-46H,47H2,1-9H3/i10D,13D,14D,24D,25D
• InChIKey: NWWHTBZXPIELGT-YTYGAFLUSA-N
• XLogP: 19.78
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.38
LogP ≤ 5	19.78
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-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole (CID 177115644) is 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(N6CN(c7c(-c8ccccc8)cc(C(C)(C)C)cc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)c5)cc43)c(-c3ccccc3)c2)c([2H])c1[2H].

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

The InChIKey is NWWHTBZXPIELGT-YTYGAFLUSA-N. The full InChI is InChI=1S/C72H66N4O/c1-70(2,3)53-38-51(39-54(41-53)71(4,5)6)62-43-55(72(7,8)9)42-61(49-26-15-11-16-27-49)68(62)75-47-74(65-34-21-22-35-66(65)75)56-30-23-31-57(44-56)77-58-36-37-60-59-32-19-20-33-64(59)76(67(60)45-58)69-63(50-28-17-12-18-29-50)40-52(46-73-69)48-24-13-10-14-25-48/h10-46H,47H2,1-9H3/i10D,13D,14D,24D,25D.

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

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole has a molecular weight of 1008.38 g/mol, XLogP of 19.78, 9 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-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole is sourced from PubChem (CID 177115644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).