1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene

C32H24N4O4 — CID 19004851

IUPAC1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
SMILESCC(C)(c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H14N2O2.C15H10N2O2/c1-17(2,13-3-7-15(8-4-13)18-11-20)14-5-9-16(10-6-14)19-12-21;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h3-10H,1-2H3;1-8H,9H2
InChIKeyGBKRHDXNAGFILX-UHFFFAOYSA-N
MW528.57 g/mol
LogP7.16
Rot. Bonds8

About 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene

1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene (PubChem CID 19004851) has the molecular formula C32H24N4O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
PubChem CID19004851
Molecular FormulaC32H24N4O4
Molecular Weight528.57 g/mol
Exact Mass528.18
IUPAC Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
SMILESCC(C)(c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H14N2O2.C15H10N2O2/c1-17(2,13-3-7-15(8-4-13)18-11-20)14-5-9-16(10-6-14)19-12-21;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h3-10H,1-2H3;1-8H,9H2
InChIKeyGBKRHDXNAGFILX-UHFFFAOYSA-N
XLogP7.16
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
CID 21052069
1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
CID 22475763
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366
2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
CID 88760403
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
CID 21477409
2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
CID 23452213

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene (CID 19004851) is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene is CC(C)(c1ccc(N=C=O)cc1)c1ccc(N=C=O)cc1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene?
The InChIKey is GBKRHDXNAGFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2.C15H10N2O2/c1-17(2,13-3-7-15(8-4-13)18-11-20)14-5-9-16(10-6-14)19-12-21;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h3-10H,1-2H3;1-8H,9H2.
What are the key properties of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene?
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene has a molecular weight of 528.57 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene is sourced from PubChem (CID 19004851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).