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

C67H64N4O — CID 168780381

IUPAC6-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
SMILES[2H]C([2H])([2H])c1cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(N5CN(c6c(-c7ccccc7)cccc6-c6ccc(C(C)(C)C)cc6)c6ccccc65)cc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C67H64N4O/c1-44-36-63(68-42-58(44)46-22-15-12-16-23-46)71-59-35-32-49(66(5,6)7)39-57(59)56-34-33-52(41-62(56)71)72-53-38-50(67(8,9)10)37-51(40-53)69-43-70(61-27-18-17-26-60(61)69)64-54(45-20-13-11-14-21-45)24-19-25-55(64)47-28-30-48(31-29-47)65(2,3)4/h11-42H,43H2,1-10H3/i1D3
InChIKeySLSVRJASKIXVAL-FIBGUPNXSA-N
MW944.29 g/mol
LogP18.42
Rot. Bonds9

About 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

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 (PubChem CID 168780381) has the molecular formula C67H64N4O and a molecular weight of 944.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID168780381
Molecular FormulaC67H64N4O
Molecular Weight944.29 g/mol
Exact Mass943.53
IUPAC Name6-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
SMILES[2H]C([2H])([2H])c1cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(N5CN(c6c(-c7ccccc7)cccc6-c6ccc(C(C)(C)C)cc6)c6ccccc65)cc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1
InChIInChI=1S/C67H64N4O/c1-44-36-63(68-42-58(44)46-22-15-12-16-23-46)71-59-35-32-49(66(5,6)7)39-57(59)56-34-33-52(41-62(56)71)72-53-38-50(67(8,9)10)37-51(40-53)69-43-70(61-27-18-17-26-60(61)69)64-54(45-20-13-11-14-21-45)24-19-25-55(64)47-28-30-48(31-29-47)65(2,3)4/h11-42H,43H2,1-10H3/i1D3
InChIKeySLSVRJASKIXVAL-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

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Related Compounds

9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780284
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
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
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
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780590
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-[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
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
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
9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780350
2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)-3,6-diphenylcarbazole
CID 168780463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(N5CN(c6c(-c7ccccc7)cccc6-c6ccc(C(C)(C)C)cc6)c6ccccc65)cc(C(C)(C)C)c4)cc32)ncc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SLSVRJASKIXVAL-FIBGUPNXSA-N. The full InChI is InChI=1S/C67H64N4O/c1-44-36-63(68-42-58(44)46-22-15-12-16-23-46)71-59-35-32-49(66(5,6)7)39-57(59)56-34-33-52(41-62(56)71)72-53-38-50(67(8,9)10)37-51(40-53)69-43-70(61-27-18-17-26-60(61)69)64-54(45-20-13-11-14-21-45)24-19-25-55(64)47-28-30-48(31-29-47)65(2,3)4/h11-42H,43H2,1-10H3/i1D3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 168780381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).