2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol

C46H39FN2O — CID 172561548

IUPAC2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol
SMILESCc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(F)c1-c1cc2ccc3ccccc3c2cc1O
InChIInChI=1S/C46H39FN2O/c1-27(2)36-24-33(30-13-7-6-8-14-30)25-37(28(3)4)45(36)49-41-18-12-11-17-40(41)48-46(49)35-22-19-29(5)43(44(35)47)39-23-32-21-20-31-15-9-10-16-34(31)38(32)26-42(39)50/h6-28,50H,1-5H3
InChIKeyHRBCUDDFQBATQH-UHFFFAOYSA-N
MW654.83 g/mol
LogP12.73
Rot. Bonds6

About 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol

2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol (PubChem CID 172561548) has the molecular formula C46H39FN2O and a molecular weight of 654.83 g/mol. Its IUPAC name is 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol.

Molecular Properties

Compound Name2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol
PubChem CID172561548
Molecular FormulaC46H39FN2O
Molecular Weight654.83 g/mol
Exact Mass654.30
IUPAC Name2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol
SMILESCc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(F)c1-c1cc2ccc3ccccc3c2cc1O
InChIInChI=1S/C46H39FN2O/c1-27(2)36-24-33(30-13-7-6-8-14-30)25-37(28(3)4)45(36)49-41-18-12-11-17-40(41)48-46(49)35-22-19-29(5)43(44(35)47)39-23-32-21-20-31-15-9-10-16-34(31)38(32)26-42(39)50/h6-28,50H,1-5H3
InChIKeyHRBCUDDFQBATQH-UHFFFAOYSA-N
XLogP12.73
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[(1-Methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol
CID 787417
6-(1,3-Dihydrophenanthro[9,10-d]imidazol-2-ylidene)cyclohexa-2,4-dien-1-one
CID 332972
(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 66850314
1-({[2-(1H-benzimidazol-2-yl)phenyl]imino}methyl)-2-naphthol
CID 1207297
2-Methyl-3H-phenanthro-(3,4-d)imidazol-10-ol
CID 152164
3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol
CID 781705
4-(3-Methyl-1,3-dihydro-2H-naphtho[1,2-d]imidazol-2-ylidene)cyclohexa-2,5-dien-1-one
CID 135727095
(1Z)-1-[[(1-methylbenzimidazol-2-yl)amino]methylidene]naphthalen-2-one
CID 135449270
1-[1-[(1-Hydroxynaphthalen-2-yl)methyl]benzimidazol-2-yl]naphthalen-2-ol
CID 136257959
2,3-Dimethyl-3H-phenanthro(3,4-d)imidazol-10-ol
CID 150479
1-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}naphthalen-2-ol
CID 715157
2-(3-Methylbenzo[e]benzimidazol-2-yl)phenol
CID 136191449

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol?
The IUPAC name of 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol (CID 172561548) is 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol.
What is the SMILES notation for 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol?
The canonical SMILES for 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol is Cc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(F)c1-c1cc2ccc3ccccc3c2cc1O.
What is the InChIKey of 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol?
The InChIKey is HRBCUDDFQBATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39FN2O/c1-27(2)36-24-33(30-13-7-6-8-14-30)25-37(28(3)4)45(36)49-41-18-12-11-17-40(41)48-46(49)35-22-19-29(5)43(44(35)47)39-23-32-21-20-31-15-9-10-16-34(31)38(32)26-42(39)50/h6-28,50H,1-5H3.
What are the key properties of 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol?
2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol has a molecular weight of 654.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]phenanthren-3-ol is sourced from PubChem (CID 172561548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).