2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C64H56F2N4O — CID 172530963

IUPAC2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cc(C)cc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5ccc(F)cc5)cc(C(C)(C)C)cc4-c4ccc(F)cc4)c4ccccc43)c2)c1
InChIInChI=1S/C64H56F2N4O/c1-40-29-41(2)31-44(30-40)45-32-50(37-52(33-45)71-51-25-26-54-53-13-9-10-14-57(53)70(60(54)38-51)61-36-46(27-28-67-61)63(3,4)5)68-39-69(59-16-12-11-15-58(59)68)62-55(42-17-21-48(65)22-18-42)34-47(64(6,7)8)35-56(62)43-19-23-49(66)24-20-43/h9-38H,39H2,1-8H3
InChIKeySQRRHUSIYKHGLT-UHFFFAOYSA-N
MW935.17 g/mol
LogP17.71
Rot. Bonds8

About 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530963) has the molecular formula C64H56F2N4O and a molecular weight of 935.17 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID172530963
Molecular FormulaC64H56F2N4O
Molecular Weight935.17 g/mol
Exact Mass934.44
IUPAC Name2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cc(C)cc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5ccc(F)cc5)cc(C(C)(C)C)cc4-c4ccc(F)cc4)c4ccccc43)c2)c1
InChIInChI=1S/C64H56F2N4O/c1-40-29-41(2)31-44(30-40)45-32-50(37-52(33-45)71-51-25-26-54-53-13-9-10-14-57(53)70(60(54)38-51)61-36-46(27-28-67-61)63(3,4)5)68-39-69(59-16-12-11-15-58(59)68)62-55(42-17-21-48(65)22-18-42)34-47(64(6,7)8)35-56(62)43-19-23-49(66)24-20-43/h9-38H,39H2,1-8H3
InChIKeySQRRHUSIYKHGLT-UHFFFAOYSA-N
XLogP17.71
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530850
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(4-fluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-phenylphenoxy]carbazole
CID 172530566
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
CID 172531195
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diphenylphenyl)-5-[3-[2-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 172530270
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531321
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531543
2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531395
2-[3-[3-[4-tert-butyl-2,6-bis(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531367
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2,6-diphenylphenyl)phenoxy]carbazole
CID 172530728
2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530624
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-tert-butylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531142
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530993

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530963) is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc(C)cc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5ccc(F)cc5)cc(C(C)(C)C)cc4-c4ccc(F)cc4)c4ccccc43)c2)c1.
What is the InChIKey of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is SQRRHUSIYKHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56F2N4O/c1-40-29-41(2)31-44(30-40)45-32-50(37-52(33-45)71-51-25-26-54-53-13-9-10-14-57(53)70(60(54)38-51)61-36-46(27-28-67-61)63(3,4)5)68-39-69(59-16-12-11-15-58(59)68)62-55(42-17-21-48(65)22-18-42)34-47(64(6,7)8)35-56(62)43-19-23-49(66)24-20-43/h9-38H,39H2,1-8H3.
What are the key properties of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 935.17 g/mol, XLogP of 17.71, 8 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-2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).