4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile

C45H27N3O — CID 155157095

IUPAC4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-n4c(-c5ccccc5)nc5ccccc54)ccc2-3)cc1
InChIInChI=1S/C45H27N3O/c46-28-29-18-20-30(21-19-29)32-22-24-34-35-25-23-33(48-41-15-7-6-14-40(41)47-44(48)31-10-2-1-3-11-31)27-39(35)45(38(34)26-32)36-12-4-8-16-42(36)49-43-17-9-5-13-37(43)45/h1-27H
InChIKeyBAOKOLCAHUJOBO-UHFFFAOYSA-N
MW625.73 g/mol
LogP10.70
Rot. Bonds3

About 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile

4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile (PubChem CID 155157095) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
PubChem CID155157095
Molecular FormulaC45H27N3O
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-n4c(-c5ccccc5)nc5ccccc54)ccc2-3)cc1
InChIInChI=1S/C45H27N3O/c46-28-29-18-20-30(21-19-29)32-22-24-34-35-25-23-33(48-41-15-7-6-14-40(41)47-44(48)31-10-2-1-3-11-31)27-39(35)45(38(34)26-32)36-12-4-8-16-42(36)49-43-17-9-5-13-37(43)45/h1-27H
InChIKeyBAOKOLCAHUJOBO-UHFFFAOYSA-N
XLogP10.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 118688226
4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 155157496
6-[2'-[3-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-2-carbonitrile
CID 155157107
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688194
4-[7-[6-(2-phenylbenzimidazol-1-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 142488094
1-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 153297888
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
2-phenyl-1-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzimidazole;2-phenyl-4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)quinazoline;3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile;4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile;2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,10-phenanthroline
CID 159494540

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The IUPAC name of 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile (CID 155157095) is 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cc(-n4c(-c5ccccc5)nc5ccccc54)ccc2-3)cc1.
What is the InChIKey of 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The InChIKey is BAOKOLCAHUJOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c46-28-29-18-20-30(21-19-29)32-22-24-34-35-25-23-33(48-41-15-7-6-14-40(41)47-44(48)31-10-2-1-3-11-31)27-39(35)45(38(34)26-32)36-12-4-8-16-42(36)49-43-17-9-5-13-37(43)45/h1-27H.
What are the key properties of 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile has a molecular weight of 625.73 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile is sourced from PubChem (CID 155157095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).