(1-isocyanato-1,2,2-triphenylethyl)benzene

C27H21NO — CID 140972079

IUPAC(1-isocyanato-1,2,2-triphenylethyl)benzene
SMILESO=C=NC(c1ccccc1)(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO/c29-21-28-27(24-17-9-3-10-18-24,25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26H
InChIKeyPYFRBNDNSDNSJL-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.10
Rot. Bonds6

About (1-isocyanato-1,2,2-triphenylethyl)benzene

(1-isocyanato-1,2,2-triphenylethyl)benzene (PubChem CID 140972079) has the molecular formula C27H21NO and a molecular weight of 375.47 g/mol. Its IUPAC name is (1-isocyanato-1,2,2-triphenylethyl)benzene.

Molecular Properties

Compound Name(1-isocyanato-1,2,2-triphenylethyl)benzene
PubChem CID140972079
Molecular FormulaC27H21NO
Molecular Weight375.47 g/mol
Exact Mass375.16
IUPAC Name(1-isocyanato-1,2,2-triphenylethyl)benzene
SMILESO=C=NC(c1ccccc1)(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21NO/c29-21-28-27(24-17-9-3-10-18-24,25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26H
InChIKeyPYFRBNDNSDNSJL-UHFFFAOYSA-N
XLogP6.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-1,2,2-triphenylethyl)benzene?
The IUPAC name of (1-isocyanato-1,2,2-triphenylethyl)benzene (CID 140972079) is (1-isocyanato-1,2,2-triphenylethyl)benzene.
What is the SMILES notation for (1-isocyanato-1,2,2-triphenylethyl)benzene?
The canonical SMILES for (1-isocyanato-1,2,2-triphenylethyl)benzene is O=C=NC(c1ccccc1)(c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-isocyanato-1,2,2-triphenylethyl)benzene?
The InChIKey is PYFRBNDNSDNSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO/c29-21-28-27(24-17-9-3-10-18-24,25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,26H.
What are the key properties of (1-isocyanato-1,2,2-triphenylethyl)benzene?
(1-isocyanato-1,2,2-triphenylethyl)benzene has a molecular weight of 375.47 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-1,2,2-triphenylethyl)benzene is sourced from PubChem (CID 140972079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).