2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C56H58N4O — CID 163754768

IUPAC2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
SMILES[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6cccc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C56H58N4O/c1-36-28-41(56(9,10)11)29-37(2)53(36)38-26-27-57-52(30-38)60-50-32-40(55(6,7)8)22-24-46(50)47-25-23-45(34-51(47)60)61-44-19-15-18-43(33-44)59-35-58(48-20-12-13-21-49(48)59)42-17-14-16-39(31-42)54(3,4)5/h12-34H,35H2,1-11H3/i1D3
InChIKeyISCVJDZQDSZYPR-FIBGUPNXSA-N
MW806.13 g/mol
LogP15.39
Rot. Bonds7

About 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 163754768) has the molecular formula C56H58N4O and a molecular weight of 806.13 g/mol. Its IUPAC name is 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

Compound Name2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
PubChem CID163754768
Molecular FormulaC56H58N4O
Molecular Weight806.13 g/mol
Exact Mass805.48
IUPAC Name2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
SMILES[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6cccc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C56H58N4O/c1-36-28-41(56(9,10)11)29-37(2)53(36)38-26-27-57-52(30-38)60-50-32-40(55(6,7)8)22-24-46(50)47-25-23-45(34-51(47)60)61-44-19-15-18-43(33-44)59-35-58(48-20-12-13-21-49(48)59)42-17-14-16-39(31-42)54(3,4)5/h12-34H,35H2,1-11H3/i1D3
InChIKeyISCVJDZQDSZYPR-FIBGUPNXSA-N
XLogP15.39
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.13
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 163602316
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(2,4,6-trimethylphenyl)carbazole
CID 155652710
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
6-tert-butyl-2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652666
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177083061
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-7-(2-phenylpropan-2-yl)carbazole
CID 158357333
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-tert-butyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazole
CID 167401965
6-tert-butyl-2-[3-[6-tert-butyl-3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651359
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?
The IUPAC name of 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 163754768) is 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.
What is the SMILES notation for 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?
The canonical SMILES for 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6cccc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?
The InChIKey is ISCVJDZQDSZYPR-FIBGUPNXSA-N. The full InChI is InChI=1S/C56H58N4O/c1-36-28-41(56(9,10)11)29-37(2)53(36)38-26-27-57-52(30-38)60-50-32-40(55(6,7)8)22-24-46(50)47-25-23-45(34-51(47)60)61-44-19-15-18-43(33-44)59-35-58(48-20-12-13-21-49(48)59)42-17-14-16-39(31-42)54(3,4)5/h12-34H,35H2,1-11H3/i1D3.
What are the key properties of 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?
2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 806.13 g/mol, XLogP of 15.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 163754768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).