9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

C67H64N4O — CID 164727386

IUPAC9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
SMILES[2H]C([2H])([2H])c1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C67H64N4O/c1-44-34-63(68-42-59(44)48-24-17-25-49(35-48)65(2,3)4)71-60-33-30-47(45-20-13-11-14-21-45)36-58(60)57-32-31-55(41-62(57)71)72-54-27-18-26-52(40-54)69-43-70(53-38-50(66(5,6)7)37-51(39-53)67(8,9)10)64-56(28-19-29-61(64)69)46-22-15-12-16-23-46/h11-42H,43H2,1-10H3/i1D3
InChIKeyXEJWPPAQDGOGEZ-FIBGUPNXSA-N
MW944.29 g/mol
LogP18.42
Rot. Bonds9

About 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (PubChem CID 164727386) has the molecular formula C67H64N4O and a molecular weight of 944.29 g/mol. Its IUPAC name is 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.

Molecular Properties

Compound Name9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
PubChem CID164727386
Molecular FormulaC67H64N4O
Molecular Weight944.29 g/mol
Exact Mass943.53
IUPAC Name9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
SMILES[2H]C([2H])([2H])c1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C67H64N4O/c1-44-34-63(68-42-59(44)48-24-17-25-49(35-48)65(2,3)4)71-60-33-30-47(45-20-13-11-14-21-45)36-58(60)57-32-31-55(41-62(57)71)72-54-27-18-26-52(40-54)69-43-70(53-38-50(66(5,6)7)37-51(39-53)67(8,9)10)64-56(28-19-29-61(64)69)46-22-15-12-16-23-46/h11-42H,43H2,1-10H3/i1D3
InChIKeyXEJWPPAQDGOGEZ-FIBGUPNXSA-N
XLogP18.42
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.29
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole with MolForge

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Related Compounds

2-tert-butyl-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-7-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164727095
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177083037
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 164726858
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164726844
6-tert-butyl-2-[3-tert-butyl-5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780381
2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)-6-phenylcarbazole
CID 168780267
6-(4-tert-butylphenyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780708
6-(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164727384
2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177082811
2-[3-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-diphenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780625
[3-[6-[2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-4-methyl-3-pyridinyl]phenyl]-triphenylsilane
CID 164726825
[3-[6-[2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-4-(trideuteriomethyl)-3-pyridinyl]phenyl]-triphenylsilane
CID 164726868

Frequently Asked Questions

What is the IUPAC name of 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?
The IUPAC name of 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (CID 164727386) is 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.
What is the SMILES notation for 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?
The canonical SMILES for 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is [2H]C([2H])([2H])c1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?
The InChIKey is XEJWPPAQDGOGEZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C67H64N4O/c1-44-34-63(68-42-59(44)48-24-17-25-49(35-48)65(2,3)4)71-60-33-30-47(45-20-13-11-14-21-45)36-58(60)57-32-31-55(41-62(57)71)72-54-27-18-26-52(40-54)69-43-70(53-38-50(66(5,6)7)37-51(39-53)67(8,9)10)64-56(28-19-29-61(64)69)46-22-15-12-16-23-46/h11-42H,43H2,1-10H3/i1D3.
What are the key properties of 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?
9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole has a molecular weight of 944.29 g/mol, XLogP of 18.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is sourced from PubChem (CID 164727386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).