2,4-diisocyanato-1,3,5-triphenylbenzene

C26H16N2O2 — CID 175351835

IUPAC2,4-diisocyanato-1,3,5-triphenylbenzene
SMILESO=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)c(N=C=O)c1-c1ccccc1
InChIInChI=1S/C26H16N2O2/c29-17-27-25-22(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)26(28-18-30)24(25)21-14-8-3-9-15-21/h1-16H
InChIKeyHWZMJRQVKIFASZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.62
Rot. Bonds5

About 2,4-diisocyanato-1,3,5-triphenylbenzene

2,4-diisocyanato-1,3,5-triphenylbenzene (PubChem CID 175351835) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2,4-diisocyanato-1,3,5-triphenylbenzene.

Molecular Properties

Compound Name2,4-diisocyanato-1,3,5-triphenylbenzene
PubChem CID175351835
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name2,4-diisocyanato-1,3,5-triphenylbenzene
SMILESO=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)c(N=C=O)c1-c1ccccc1
InChIInChI=1S/C26H16N2O2/c29-17-27-25-22(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)26(28-18-30)24(25)21-14-8-3-9-15-21/h1-16H
InChIKeyHWZMJRQVKIFASZ-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

2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
1-isocyanato-2,3-diphenylbenzene
CID 154092434
3,4-diisocyanato-6-phenylbenzene-1,2-diamine
CID 141306256
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
2-isocyanato-3,4-diphenylfuran
CID 12587784
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
1-isocyanato-4-phenylnaphthalene
CID 19844171
4-isocyanato-1-(4-isocyanatophenyl)-2-(2-phenylphenyl)benzene
CID 141254603
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1,3,5-triphenylbenzene?
The IUPAC name of 2,4-diisocyanato-1,3,5-triphenylbenzene (CID 175351835) is 2,4-diisocyanato-1,3,5-triphenylbenzene.
What is the SMILES notation for 2,4-diisocyanato-1,3,5-triphenylbenzene?
The canonical SMILES for 2,4-diisocyanato-1,3,5-triphenylbenzene is O=C=Nc1c(-c2ccccc2)cc(-c2ccccc2)c(N=C=O)c1-c1ccccc1.
What is the InChIKey of 2,4-diisocyanato-1,3,5-triphenylbenzene?
The InChIKey is HWZMJRQVKIFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c29-17-27-25-22(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)26(28-18-30)24(25)21-14-8-3-9-15-21/h1-16H.
What are the key properties of 2,4-diisocyanato-1,3,5-triphenylbenzene?
2,4-diisocyanato-1,3,5-triphenylbenzene 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 2,4-diisocyanato-1,3,5-triphenylbenzene is sourced from PubChem (CID 175351835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).