2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole

C57H51FN4O — CID 164727085

IUPAC2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C57H51FN4O/c1-37-29-54(59-35-50(37)39-23-25-42(58)26-24-39)62-51-21-12-11-19-48(51)49-28-27-46(34-53(49)62)63-45-18-13-17-43(33-45)60-36-61(44-31-40(56(2,3)4)30-41(32-44)57(5,6)7)55-47(20-14-22-52(55)60)38-15-9-8-10-16-38/h8-35H,36H2,1-7H3
InChIKeyBJTRXNQPRLDOKR-UHFFFAOYSA-N
MW827.06 g/mol
LogP15.59
Rot. Bonds7

About 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole

2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole (PubChem CID 164727085) has the molecular formula C57H51FN4O and a molecular weight of 827.06 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole
PubChem CID164727085
Molecular FormulaC57H51FN4O
Molecular Weight827.06 g/mol
Exact Mass826.40
IUPAC Name2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole
SMILESCc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C57H51FN4O/c1-37-29-54(59-35-50(37)39-23-25-42(58)26-24-39)62-51-21-12-11-19-48(51)49-28-27-46(34-53(49)62)63-45-18-13-17-43(33-45)60-36-61(44-31-40(56(2,3)4)30-41(32-44)57(5,6)7)55-47(20-14-22-52(55)60)38-15-9-8-10-16-38/h8-35H,36H2,1-7H3
InChIKeyBJTRXNQPRLDOKR-UHFFFAOYSA-N
XLogP15.59
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.06
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole (CID 164727085) is 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole is Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6c(-c7ccccc7)cccc65)c4)cc32)ncc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole?
The InChIKey is BJTRXNQPRLDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51FN4O/c1-37-29-54(59-35-50(37)39-23-25-42(58)26-24-39)62-51-21-12-11-19-48(51)49-28-27-46(34-53(49)62)63-45-18-13-17-43(33-45)60-36-61(44-31-40(56(2,3)4)30-41(32-44)57(5,6)7)55-47(20-14-22-52(55)60)38-15-9-8-10-16-38/h8-35H,36H2,1-7H3.
What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole?
2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole has a molecular weight of 827.06 g/mol, XLogP of 15.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]carbazole is sourced from PubChem (CID 164727085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).