2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C46H37FN4O — CID 172534034

IUPAC2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(N3CN(c4ccc(F)cc4)c4ccccc43)c2)cc1
InChIInChI=1S/C46H37FN4O/c1-30(2)33-22-23-48-46(26-33)51-42-9-5-4-8-40(42)41-21-20-38(28-45(41)51)52-39-25-34(32-14-12-31(3)13-15-32)24-37(27-39)50-29-49(36-18-16-35(47)17-19-36)43-10-6-7-11-44(43)50/h4-28,30H,29H2,1-3H3
InChIKeyKCRKLWPAGBWWAE-UHFFFAOYSA-N
MW680.83 g/mol
LogP12.46
Rot. Bonds7

About 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 172534034) has the molecular formula C46H37FN4O and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID172534034
Molecular FormulaC46H37FN4O
Molecular Weight680.83 g/mol
Exact Mass680.30
IUPAC Name2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(N3CN(c4ccc(F)cc4)c4ccccc43)c2)cc1
InChIInChI=1S/C46H37FN4O/c1-30(2)33-22-23-48-46(26-33)51-42-9-5-4-8-40(42)41-21-20-38(28-45(41)51)52-39-25-34(32-14-12-31(3)13-15-32)24-37(27-39)50-29-49(36-18-16-35(47)17-19-36)43-10-6-7-11-44(43)50/h4-28,30H,29H2,1-3H3
InChIKeyKCRKLWPAGBWWAE-UHFFFAOYSA-N
XLogP12.46
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-phenylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 172533980
2-[3-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534411
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
CID 172530491
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
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
2-[3-[3-(2-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-isocyanophenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 172534036
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]carbazole
CID 172530506
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
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
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-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 172534069

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 172534034) is 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is Cc1ccc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(N3CN(c4ccc(F)cc4)c4ccccc43)c2)cc1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is KCRKLWPAGBWWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37FN4O/c1-30(2)33-22-23-48-46(26-33)51-42-9-5-4-8-40(42)41-21-20-38(28-45(41)51)52-39-25-34(32-14-12-31(3)13-15-32)24-37(27-39)50-29-49(36-18-16-35(47)17-19-36)43-10-6-7-11-44(43)50/h4-28,30H,29H2,1-3H3.
What are the key properties of 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 680.83 g/mol, XLogP of 12.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)-2H-benzimidazol-1-yl]-5-(4-methylphenyl)phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 172534034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).