4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene

C26H16N2O2 — CID 141254603

IUPAC4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
SMILESO=C=Nc1ccc(-c2ccc(N=C=O)cc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H16N2O2/c29-17-27-21-12-10-20(11-13-21)24-15-14-22(28-18-30)16-26(24)25-9-5-4-8-23(25)19-6-2-1-3-7-19/h1-16H
InChIKeyJBRBUDMDSFVKII-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.62
Rot. Bonds5

About 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene

4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene (PubChem CID 141254603) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene.

Molecular Properties

Compound Name4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
PubChem CID141254603
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
SMILESO=C=Nc1ccc(-c2ccc(N=C=O)cc2-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H16N2O2/c29-17-27-21-12-10-20(11-13-21)24-15-14-22(28-18-30)16-26(24)25-9-5-4-8-23(25)19-6-2-1-3-7-19/h1-16H
InChIKeyJBRBUDMDSFVKII-UHFFFAOYSA-N
XLogP6.62
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
2-isocyanato-9H-fluorene
CID 4118622
1-isocyanato-3-(2-phenylphenoxy)benzene
CID 139835407
1-(4-isocyanatophenyl)-2-nitrobenzene
CID 87202293
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
CID 162138602
3,4-bis(2-phenylphenyl)benzaldehyde
CID 141272209
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
phenyl-[4-(2-phenylphenyl)phenyl]diazene
CID 168866136
2-chloro-1-(2-chlorophenyl)-4-isocyanatobenzene;sulfuryl diisocyanate
CID 21242597
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
1-isocyanato-2,3-diphenylbenzene
CID 154092434

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene?
The IUPAC name of 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene (CID 141254603) is 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene.
What is the SMILES notation for 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene?
The canonical SMILES for 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene is O=C=Nc1ccc(-c2ccc(N=C=O)cc2-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene?
The InChIKey is JBRBUDMDSFVKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c29-17-27-21-12-10-20(11-13-21)24-15-14-22(28-18-30)16-26(24)25-9-5-4-8-23(25)19-6-2-1-3-7-19/h1-16H.
What are the key properties of 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene?
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene has a molecular weight of 388.43 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene is sourced from PubChem (CID 141254603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).