3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile

C45H28N4S — CID 155157274

IUPAC3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
SMILESN#Cc1cc(N)cc(-c2ccc3c(c2)C2(c4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4S3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C45H28N4S/c46-27-28-22-31(24-32(47)23-28)29-18-20-42-38(25-29)45(36-14-6-4-12-34(36)35-13-5-7-15-37(35)45)39-26-30(19-21-43(39)50-42)44-48-40-16-8-9-17-41(40)49(44)33-10-2-1-3-11-33/h1-26H,47H2
InChIKeyDKXROLJKYBGKOI-UHFFFAOYSA-N
MW656.81 g/mol
LogP10.64
Rot. Bonds3

About 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile

3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (PubChem CID 155157274) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
PubChem CID155157274
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
SMILESN#Cc1cc(N)cc(-c2ccc3c(c2)C2(c4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4S3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C45H28N4S/c46-27-28-22-31(24-32(47)23-28)29-18-20-42-38(25-29)45(36-14-6-4-12-34(36)35-13-5-7-15-37(35)45)39-26-30(19-21-43(39)50-42)44-48-40-16-8-9-17-41(40)49(44)33-10-2-1-3-11-33/h1-26H,47H2
InChIKeyDKXROLJKYBGKOI-UHFFFAOYSA-N
XLogP10.64
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
CID 155157300
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 155157496
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1-phenyl-2-(4-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylphenyl)benzimidazole
CID 134258304
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615546
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The IUPAC name of 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile (CID 155157274) is 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile.
What is the SMILES notation for 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The canonical SMILES for 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is N#Cc1cc(N)cc(-c2ccc3c(c2)C2(c4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4S3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
The InChIKey is DKXROLJKYBGKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c46-27-28-22-31(24-32(47)23-28)29-18-20-42-38(25-29)45(36-14-6-4-12-34(36)35-13-5-7-15-37(35)45)39-26-30(19-21-43(39)50-42)44-48-40-16-8-9-17-41(40)49(44)33-10-2-1-3-11-33/h1-26H,47H2.
What are the key properties of 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile?
3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile has a molecular weight of 656.81 g/mol, XLogP of 10.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile is sourced from PubChem (CID 155157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).