3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine

C49H35BN4O — CID 162476407

IUPAC3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine
SMILESCN1CN(c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc6c(cn5)-c5ccccc5B6c5ccccc5)c4c3)c2)c2ccccc21
InChIInChI=1S/C49H35BN4O/c1-52-32-53(47-22-11-10-21-46(47)52)36-17-12-18-37(28-36)55-38-24-25-40-41-27-34(33-13-4-2-5-14-33)23-26-45(41)54(48(40)29-38)49-30-44-42(31-51-49)39-19-8-9-20-43(39)50(44)35-15-6-3-7-16-35/h2-31H,32H2,1H3
InChIKeyDMZZDXUJEYROJM-UHFFFAOYSA-N
MW706.66 g/mol
LogP9.68
Rot. Bonds6

About 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine

3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine (PubChem CID 162476407) has the molecular formula C49H35BN4O and a molecular weight of 706.66 g/mol. Its IUPAC name is 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine.

Molecular Properties

Compound Name3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine
PubChem CID162476407
Molecular FormulaC49H35BN4O
Molecular Weight706.66 g/mol
Exact Mass706.29
IUPAC Name3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine
SMILESCN1CN(c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc6c(cn5)-c5ccccc5B6c5ccccc5)c4c3)c2)c2ccccc21
InChIInChI=1S/C49H35BN4O/c1-52-32-53(47-22-11-10-21-46(47)52)36-17-12-18-37(28-36)55-38-24-25-40-41-27-34(33-13-4-2-5-14-33)23-26-45(41)54(48(40)29-38)49-30-44-42(31-51-49)39-19-8-9-20-43(39)50(44)35-15-6-3-7-16-35/h2-31H,32H2,1H3
InChIKeyDMZZDXUJEYROJM-UHFFFAOYSA-N
XLogP9.68
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-(3-methyl-5-phenyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 169289039
9-[4-tert-butyl-5-(4-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 168780514
2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)-6-phenylcarbazole
CID 168780267
6-(4-tert-butylphenyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780708
17-phenyl-14-[6-phenyl-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]carbazol-9-yl]-13,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 162476049
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164726844
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-phenylcarbazole
CID 165154915
9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 167401517
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
3-[2-[3-(3,6-diphenyl-2H-benzimidazol-1-yl)phenoxy]carbazol-9-yl]-5,8-dimethylpyrido[4,3-b]indole
CID 162476242
6-(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164727384
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine?
The IUPAC name of 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine (CID 162476407) is 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine.
What is the SMILES notation for 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine?
The canonical SMILES for 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine is CN1CN(c2cccc(Oc3ccc4c5cc(-c6ccccc6)ccc5n(-c5cc6c(cn5)-c5ccccc5B6c5ccccc5)c4c3)c2)c2ccccc21.
What is the InChIKey of 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine?
The InChIKey is DMZZDXUJEYROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN4O/c1-52-32-53(47-22-11-10-21-46(47)52)36-17-12-18-37(28-36)55-38-24-25-40-41-27-34(33-13-4-2-5-14-33)23-26-45(41)54(48(40)29-38)49-30-44-42(31-51-49)39-19-8-9-20-43(39)50(44)35-15-6-3-7-16-35/h2-31H,32H2,1H3.
What are the key properties of 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine?
3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine has a molecular weight of 706.66 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-6-phenylcarbazol-9-yl]-5-phenyl-[1]benzoborolo[3,2-c]pyridine is sourced from PubChem (CID 162476407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).