1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene

C27H19NS — CID 168721468

IUPAC1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
SMILESS=C=Nc1ccccc1C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19NS/c29-20-28-25-19-11-10-18-24(25)27(23-16-8-3-9-17-23)26(21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-19H
InChIKeyVFHZEEODHFEDSI-UHFFFAOYSA-N
MW389.52 g/mol
LogP7.43
Rot. Bonds5

About 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene

1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene (PubChem CID 168721468) has the molecular formula C27H19NS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
PubChem CID168721468
Molecular FormulaC27H19NS
Molecular Weight389.52 g/mol
Exact Mass389.12
IUPAC Name1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
SMILESS=C=Nc1ccccc1C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19NS/c29-20-28-25-19-11-10-18-24(25)27(23-16-8-3-9-17-23)26(21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-19H
InChIKeyVFHZEEODHFEDSI-UHFFFAOYSA-N
XLogP7.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isothiocyanato-2-prop-1-en-2-ylbenzene
CID 139616669
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
isothiocyanato 2-isothiocyanatobenzoate
CID 174717763
4-isothiocyanatonaphthalene-1-carboxylic acid
CID 11694298
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
CID 67882804
CID 67882804
[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
CID 174433842
dilithium;hydride;1,2,2-triphenylethenylbenzene
CID 173364079
4-isothiocyanatonaphthalen-1-ol
CID 20745823
2-[2-(2-aminophenyl)-1,2-diphenylethenyl]aniline
CID 162512010
1-((18F)fluoromethyl)-2-isothiocyanatobenzene
CID 15332122

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene?
The IUPAC name of 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene (CID 168721468) is 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene.
What is the SMILES notation for 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene?
The canonical SMILES for 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene is S=C=Nc1ccccc1C(=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene?
The InChIKey is VFHZEEODHFEDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NS/c29-20-28-25-19-11-10-18-24(25)27(23-16-8-3-9-17-23)26(21-12-4-1-5-13-21)22-14-6-2-7-15-22/h1-19H.
What are the key properties of 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene?
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene has a molecular weight of 389.52 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene is sourced from PubChem (CID 168721468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).