2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

C62H61FN4O — CID 172533865

IUPAC2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C62H61FN4O/c1-39(2)51-33-42(48-19-11-13-21-54(48)63)34-52(40(3)4)60(51)66-38-65(56-23-15-16-24-57(56)66)44-31-41(47-28-26-43(61(5,6)7)35-53(47)62(8,9)10)32-46(36-44)68-45-27-29-50-49-20-12-14-22-55(49)67(58(50)37-45)59-25-17-18-30-64-59/h11-37,39-40H,38H2,1-10H3
InChIKeyKCYSZEQYDGZDEW-UHFFFAOYSA-N
MW897.19 g/mol
LogP17.53
Rot. Bonds9

About 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172533865) has the molecular formula C62H61FN4O and a molecular weight of 897.19 g/mol. Its IUPAC name is 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID172533865
Molecular FormulaC62H61FN4O
Molecular Weight897.19 g/mol
Exact Mass896.48
IUPAC Name2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C62H61FN4O/c1-39(2)51-33-42(48-19-11-13-21-54(48)63)34-52(40(3)4)60(51)66-38-65(56-23-15-16-24-57(56)66)44-31-41(47-28-26-43(61(5,6)7)35-53(47)62(8,9)10)32-46(36-44)68-45-27-29-50-49-20-12-14-22-55(49)67(58(50)37-45)59-25-17-18-30-64-59/h11-37,39-40H,38H2,1-10H3
InChIKeyKCYSZEQYDGZDEW-UHFFFAOYSA-N
XLogP17.53
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.19
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534091
2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534052
2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
CID 172533939
2-[3-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]-5-[2,4-di(propan-2-yl)phenyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534146
2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
CID 172534273
2-[3-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]-5-(4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
CID 172534157
2-[3-[3-[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 172530590
2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530266
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-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172533850
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-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530800

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172533865) is 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c2)c2ccccc21.
What is the InChIKey of 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is KCYSZEQYDGZDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61FN4O/c1-39(2)51-33-42(48-19-11-13-21-54(48)63)34-52(40(3)4)60(51)66-38-65(56-23-15-16-24-57(56)66)44-31-41(47-28-26-43(61(5,6)7)35-53(47)62(8,9)10)32-46(36-44)68-45-27-29-50-49-20-12-14-22-55(49)67(58(50)37-45)59-25-17-18-30-64-59/h11-37,39-40H,38H2,1-10H3.
What are the key properties of 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 897.19 g/mol, XLogP of 17.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172533865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).