9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole

C49H39N5O — CID 176783475

IUPAC9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole
SMILESCc1cc(C)c(N2CN(c3cc(Oc4cccc(-n5cc(-c6ccccc6)cn5)c4)c4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C49H39N5O/c1-33-25-34(2)48(35(3)26-33)52-32-51(45-23-12-13-24-46(45)52)40-28-43-42-21-10-11-22-44(42)54(38-17-8-5-9-18-38)49(43)47(29-40)55-41-20-14-19-39(27-41)53-31-37(30-50-53)36-15-6-4-7-16-36/h4-31H,32H2,1-3H3
InChIKeyMDBDDDCLYIJGFE-UHFFFAOYSA-N
MW713.89 g/mol
LogP12.60
Rot. Bonds7

About 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole

9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole (PubChem CID 176783475) has the molecular formula C49H39N5O and a molecular weight of 713.89 g/mol. Its IUPAC name is 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole
PubChem CID176783475
Molecular FormulaC49H39N5O
Molecular Weight713.89 g/mol
Exact Mass713.32
IUPAC Name9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole
SMILESCc1cc(C)c(N2CN(c3cc(Oc4cccc(-n5cc(-c6ccccc6)cn5)c4)c4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c(C)c1
InChIInChI=1S/C49H39N5O/c1-33-25-34(2)48(35(3)26-33)52-32-51(45-23-12-13-24-46(45)52)40-28-43-42-21-10-11-22-44(42)54(38-17-8-5-9-18-38)49(43)47(29-40)55-41-20-14-19-39(27-41)53-31-37(30-50-53)36-15-6-4-7-16-36/h4-31H,32H2,1-3H3
InChIKeyMDBDDDCLYIJGFE-UHFFFAOYSA-N
XLogP12.60
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-phenyl-3-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-1-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176782592
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169288868
9-[4-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-2-pyridinyl]carbazole
CID 166007105
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
9-[4-[2,6-bis(2-methylpropyl)phenyl]-2-pyridinyl]-2-[3-(2-phenylphenyl)-5-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 163570971
9-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]phenyl]pyrido[2,3-b]indole
CID 155650771
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
2-[3-[4-(4-methyl-2,6-diphenylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414664
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-phenylcarbazole
CID 165154915

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole?
The IUPAC name of 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole (CID 176783475) is 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole.
What is the SMILES notation for 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole?
The canonical SMILES for 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole is Cc1cc(C)c(N2CN(c3cc(Oc4cccc(-n5cc(-c6ccccc6)cn5)c4)c4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c(C)c1.
What is the InChIKey of 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole?
The InChIKey is MDBDDDCLYIJGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N5O/c1-33-25-34(2)48(35(3)26-33)52-32-51(45-23-12-13-24-46(45)52)40-28-43-42-21-10-11-22-44(42)54(38-17-8-5-9-18-38)49(43)47(29-40)55-41-20-14-19-39(27-41)53-31-37(30-50-53)36-15-6-4-7-16-36/h4-31H,32H2,1-3H3.
What are the key properties of 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole?
9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole has a molecular weight of 713.89 g/mol, XLogP of 12.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-1-[3-(4-phenylpyrazol-1-yl)phenoxy]-3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazole is sourced from PubChem (CID 176783475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).