2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole

C56H49FN4O — CID 164727004

IUPAC2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole
SMILESCC(C)Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(-c7ccccc7)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C56H49FN4O/c1-37(2)28-41-31-55(58-35-50(41)39-22-24-43(57)25-23-39)61-51-19-10-9-18-48(51)49-27-26-47(34-54(49)61)62-46-17-13-16-44(33-46)59-36-60(53-21-12-11-20-52(53)59)45-30-40(38-14-7-6-8-15-38)29-42(32-45)56(3,4)5/h6-27,29-35,37H,28,36H2,1-5H3
InChIKeyURCSHTHACYDRFS-UHFFFAOYSA-N
MW813.03 g/mol
LogP15.19
Rot. Bonds9

About 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 164727004) has the molecular formula C56H49FN4O and a molecular weight of 813.03 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole
PubChem CID164727004
Molecular FormulaC56H49FN4O
Molecular Weight813.03 g/mol
Exact Mass812.39
IUPAC Name2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole
SMILESCC(C)Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(-c7ccccc7)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C56H49FN4O/c1-37(2)28-41-31-55(58-35-50(41)39-22-24-43(57)25-23-39)61-51-19-10-9-18-48(51)49-27-26-47(34-54(49)61)62-46-17-13-16-44(33-46)59-36-60(53-21-12-11-20-52(53)59)45-30-40(38-14-7-6-8-15-38)29-42(32-45)56(3,4)5/h6-27,29-35,37H,28,36H2,1-5H3
InChIKeyURCSHTHACYDRFS-UHFFFAOYSA-N
XLogP15.19
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.03
LogP ≤ 515.19
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-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 164727004) is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole is CC(C)Cc1cc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6cc(-c7ccccc7)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole?
The InChIKey is URCSHTHACYDRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49FN4O/c1-37(2)28-41-31-55(58-35-50(41)39-22-24-43(57)25-23-39)61-51-19-10-9-18-48(51)49-27-26-47(34-54(49)61)62-46-17-13-16-44(33-46)59-36-60(53-21-12-11-20-52(53)59)45-30-40(38-14-7-6-8-15-38)29-42(32-45)56(3,4)5/h6-27,29-35,37H,28,36H2,1-5H3.
What are the key properties of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole?
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 813.03 g/mol, XLogP of 15.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-fluorophenyl)-4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 164727004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).