2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole

C66H62N4O2 — CID 170671539

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole (PubChem CID 170671539) has the molecular formula C66H62N4O2 and a molecular weight of 953.31 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole
• PubChem CID: 170671539
• Molecular Formula: C66H62N4O2
• Molecular Weight: 953.31 g/mol
• Exact Mass: 952.55
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(Oc7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C66H62N4O2/c1-64(2,3)46-35-47(65(4,5)6)38-52(37-46)72-51-33-34-67-62(42-51)70-58-28-17-16-25-56(58)57-32-31-50(41-61(57)70)71-53-39-48(66(7,8)9)36-49(40-53)68-43-69(60-30-19-18-29-59(60)68)63-54(44-21-12-10-13-22-44)26-20-27-55(63)45-23-14-11-15-24-45/h10-42H,43H2,1-9H3/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D
• InChIKey: AMSZNPJLSYBUCN-AQNASRJCSA-N
• XLogP: 18.24
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.31
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole (CID 170671539) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6cc(Oc7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is AMSZNPJLSYBUCN-AQNASRJCSA-N. The full InChI is InChI=1S/C66H62N4O2/c1-64(2,3)46-35-47(65(4,5)6)38-52(37-46)72-51-33-34-67-62(42-51)70-58-28-17-16-25-56(58)57-32-31-50(41-61(57)70)71-53-39-48(66(7,8)9)36-49(40-53)68-43-69(60-30-19-18-29-59(60)68)63-54(44-21-12-10-13-22-44)26-20-27-55(63)45-23-14-11-15-24-45/h10-42H,43H2,1-9H3/i10D,11D,12D,13D,14D,15D,21D,22D,23D,24D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole has a molecular weight of 953.31 g/mol, XLogP of 18.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-(3,5-ditert-butylphenoxy)-2-pyridinyl]carbazole is sourced from PubChem (CID 170671539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).