1,2-diisocyano-3-(4-phenylphenyl)benzene

C20H12N2 — CID 91137107

IUPAC1,2-diisocyano-3-(4-phenylphenyl)benzene
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccccc3)cc2)c1[N+]#[C-]
InChIInChI=1S/C20H12N2/c1-21-19-10-6-9-18(20(19)22-2)17-13-11-16(12-14-17)15-7-4-3-5-8-15/h3-14H
InChIKeyRAJLSGXADLYJMG-UHFFFAOYSA-N
MW280.33 g/mol
LogP6.12
Rot. Bonds2

About 1,2-diisocyano-3-(4-phenylphenyl)benzene

1,2-diisocyano-3-(4-phenylphenyl)benzene (PubChem CID 91137107) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1,2-diisocyano-3-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1,2-diisocyano-3-(4-phenylphenyl)benzene
PubChem CID91137107
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name1,2-diisocyano-3-(4-phenylphenyl)benzene
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccccc3)cc2)c1[N+]#[C-]
InChIInChI=1S/C20H12N2/c1-21-19-10-6-9-18(20(19)22-2)17-13-11-16(12-14-17)15-7-4-3-5-8-15/h3-14H
InChIKeyRAJLSGXADLYJMG-UHFFFAOYSA-N
XLogP6.12
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-isocyano-2-(3-phenylphenyl)benzene
CID 91252150
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158728702
3-phenylbenzene-1,2-didiazonium
CID 54366733
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 161050070
2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 162069098
5-[4-(6-isocyanodibenzofuran-4-yl)phenyl]-2-phenylpyridine
CID 171761037
6-(2-isocyanophenyl)-2,3-diphenylpyridine
CID 59294441
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438
3-[4-[6-[4-(2-isocyanophenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760974
2-[4-(5'-isocyanospiro[cyclohexane-1,9'-fluorene]-4'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171441009
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-3-(4-phenylphenyl)benzene?
The IUPAC name of 1,2-diisocyano-3-(4-phenylphenyl)benzene (CID 91137107) is 1,2-diisocyano-3-(4-phenylphenyl)benzene.
What is the SMILES notation for 1,2-diisocyano-3-(4-phenylphenyl)benzene?
The canonical SMILES for 1,2-diisocyano-3-(4-phenylphenyl)benzene is [C-]#[N+]c1cccc(-c2ccc(-c3ccccc3)cc2)c1[N+]#[C-].
What is the InChIKey of 1,2-diisocyano-3-(4-phenylphenyl)benzene?
The InChIKey is RAJLSGXADLYJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c1-21-19-10-6-9-18(20(19)22-2)17-13-11-16(12-14-17)15-7-4-3-5-8-15/h3-14H.
What are the key properties of 1,2-diisocyano-3-(4-phenylphenyl)benzene?
1,2-diisocyano-3-(4-phenylphenyl)benzene has a molecular weight of 280.33 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyano-3-(4-phenylphenyl)benzene is sourced from PubChem (CID 91137107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).