1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate

C23H16N3O3- — CID 21477409

IUPAC1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
SMILESO=C=Nc1ccc(Cc2ccccc2Cc2ccc(N=C=O)cc2)cc1.[N-]=C=O
InChIInChI=1S/C22H16N2O2.CNO/c25-15-23-21-9-5-17(6-10-21)13-19-3-1-2-4-20(19)14-18-7-11-22(12-8-18)24-16-26;2-1-3/h1-12H,13-14H2;/q;-1
InChIKeyQWTFZZVBRIRXPM-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.69
Rot. Bonds6

About 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate

1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate (PubChem CID 21477409) has the molecular formula C23H16N3O3- and a molecular weight of 382.40 g/mol. Its IUPAC name is 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate.

Molecular Properties

Compound Name1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
PubChem CID21477409
Molecular FormulaC23H16N3O3-
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
SMILESO=C=Nc1ccc(Cc2ccccc2Cc2ccc(N=C=O)cc2)cc1.[N-]=C=O
InChIInChI=1S/C22H16N2O2.CNO/c25-15-23-21-9-5-17(6-10-21)13-19-3-1-2-4-20(19)14-18-7-11-22(12-8-18)24-16-26;2-1-3/h1-12H,13-14H2;/q;-1
InChIKeyQWTFZZVBRIRXPM-UHFFFAOYSA-N
XLogP4.69
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
CID 88760403
1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
CID 22475763
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
CID 21052069
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
CID 134484568
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate?
The IUPAC name of 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate (CID 21477409) is 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate.
What is the SMILES notation for 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate?
The canonical SMILES for 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate is O=C=Nc1ccc(Cc2ccccc2Cc2ccc(N=C=O)cc2)cc1.[N-]=C=O.
What is the InChIKey of 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate?
The InChIKey is QWTFZZVBRIRXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.CNO/c25-15-23-21-9-5-17(6-10-21)13-19-3-1-2-4-20(19)14-18-7-11-22(12-8-18)24-16-26;2-1-3/h1-12H,13-14H2;/q;-1.
What are the key properties of 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate?
1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate has a molecular weight of 382.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate is sourced from PubChem (CID 21477409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).