1-isocyanato-4-(4-phenylphenyl)benzene

C19H13NO — CID 146595382

IUPAC1-isocyanato-4-(4-phenylphenyl)benzene
SMILESO=C=Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H13NO/c21-14-20-19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H
InChIKeyZYAYXCOLABZKTB-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.99
Rot. Bonds3

About 1-isocyanato-4-(4-phenylphenyl)benzene

1-isocyanato-4-(4-phenylphenyl)benzene (PubChem CID 146595382) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-isocyanato-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(4-phenylphenyl)benzene
PubChem CID146595382
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name1-isocyanato-4-(4-phenylphenyl)benzene
SMILESO=C=Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C19H13NO/c21-14-20-19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H
InChIKeyZYAYXCOLABZKTB-UHFFFAOYSA-N
XLogP4.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.99
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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Related Compounds

(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 19885393
isocyanatobenzene;methylsulfanylmethane
CID 160823908
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367
1-isocyanato-4-(3-phenylmethoxyphenyl)benzene
CID 169354799
benzene;ethane;isocyanatobenzene;propane
CID 158706801
1-(4-isocyanatophenyl)naphthalene
CID 169352186
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-isocyanato-4-(4-phenylphenyl)benzene (CID 146595382) is 1-isocyanato-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-isocyanato-4-(4-phenylphenyl)benzene is O=C=Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-isocyanato-4-(4-phenylphenyl)benzene?
The InChIKey is ZYAYXCOLABZKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO/c21-14-20-19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H.
What are the key properties of 1-isocyanato-4-(4-phenylphenyl)benzene?
1-isocyanato-4-(4-phenylphenyl)benzene has a molecular weight of 271.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 146595382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).