2-isothiocyanato-1,3,5-triphenylbenzene

C25H17NS — CID 13308806

IUPAC2-isothiocyanato-1,3,5-triphenylbenzene
SMILESS=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C25H17NS/c27-18-26-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h1-17H
InChIKeyAFJYTKBKRWQAEP-UHFFFAOYSA-N
MW363.49 g/mol
LogP7.42
Rot. Bonds4

About 2-isothiocyanato-1,3,5-triphenylbenzene

2-isothiocyanato-1,3,5-triphenylbenzene (PubChem CID 13308806) has the molecular formula C25H17NS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-isothiocyanato-1,3,5-triphenylbenzene.

Molecular Properties

Compound Name2-isothiocyanato-1,3,5-triphenylbenzene
PubChem CID13308806
Molecular FormulaC25H17NS
Molecular Weight363.49 g/mol
Exact Mass363.11
IUPAC Name2-isothiocyanato-1,3,5-triphenylbenzene
SMILESS=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C25H17NS/c27-18-26-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h1-17H
InChIKeyAFJYTKBKRWQAEP-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.49
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Isothiocyanato-1,3-bis(propan-2-yl)benzene
CID 141194
1-Hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
CID 3533590
2,4,6-Triphenylaniline
CID 629425
1-Isothiocyanato-2-phenylbenzene
CID 519659
2,6-Diphenylaniline
CID 11010226
4-Hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl
CID 3907791
4,4''-Azobiphenyl
CID 94720
4-[(4-Amino-3,5-dimethylphenyl)(phenyl)methyl]-2,6-dimethylaniline
CID 2843717
Aniline, 4,4'-methylenebis(N-(diphenylvinylidene)-
CID 208703
5'-(tert-Butyl)-[1,1':3',1''-terphenyl]-2'-amine
CID 5152387
1,3,5-Tri(4-aminophenyl)benzene
CID 12058813
2,8-Dimethyl-6,12-diphenyldibenzo[b,f][1,5]diazocine
CID 1600437

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1,3,5-triphenylbenzene?
The IUPAC name of 2-isothiocyanato-1,3,5-triphenylbenzene (CID 13308806) is 2-isothiocyanato-1,3,5-triphenylbenzene.
What is the SMILES notation for 2-isothiocyanato-1,3,5-triphenylbenzene?
The canonical SMILES for 2-isothiocyanato-1,3,5-triphenylbenzene is S=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-isothiocyanato-1,3,5-triphenylbenzene?
The InChIKey is AFJYTKBKRWQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NS/c27-18-26-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h1-17H.
What are the key properties of 2-isothiocyanato-1,3,5-triphenylbenzene?
2-isothiocyanato-1,3,5-triphenylbenzene has a molecular weight of 363.49 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1,3,5-triphenylbenzene is sourced from PubChem (CID 13308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).