4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile

C51H31N3O — CID 155157496

IUPAC4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C51H31N3O/c52-32-33-22-24-34(25-23-33)39-30-41-38-14-4-5-15-42(38)51(43-16-6-10-20-48(43)55-49-21-11-7-17-44(49)51)45(41)31-40(39)35-26-28-36(29-27-35)50-53-46-18-8-9-19-47(46)54(50)37-12-2-1-3-13-37/h1-31H
InChIKeyBURAQGYWTJLSDF-UHFFFAOYSA-N
MW701.83 g/mol
LogP12.37
Rot. Bonds4

About 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile

4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile (PubChem CID 155157496) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
PubChem CID155157496
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C51H31N3O/c52-32-33-22-24-34(25-23-33)39-30-41-38-14-4-5-15-42(38)51(43-16-6-10-20-48(43)55-49-21-11-7-17-44(49)51)45(41)31-40(39)35-26-28-36(29-27-35)50-53-46-18-8-9-19-47(46)54(50)37-12-2-1-3-13-37/h1-31H
InChIKeyBURAQGYWTJLSDF-UHFFFAOYSA-N
XLogP12.37
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 155157095
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
6-[2'-[3-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-2-carbonitrile
CID 155157107
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
2-[4-(3-naphthalen-1-yl-9,9-diphenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 142453614
1-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 118688226
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
4-[3-[3-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 142488060
5-[9,9-diphenyl-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]fluoren-2-yl]quinoline
CID 142453647
3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 155157274
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile (CID 155157496) is 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile is N#Cc1ccc(-c2cc3c(cc2-c2ccc(-c4nc5ccccc5n4-c4ccccc4)cc2)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?
The InChIKey is BURAQGYWTJLSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c52-32-33-22-24-34(25-23-33)39-30-41-38-14-4-5-15-42(38)51(43-16-6-10-20-48(43)55-49-21-11-7-17-44(49)51)45(41)31-40(39)35-26-28-36(29-27-35)50-53-46-18-8-9-19-47(46)54(50)37-12-2-1-3-13-37/h1-31H.
What are the key properties of 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile?
4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile has a molecular weight of 701.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile is sourced from PubChem (CID 155157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).