1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene

C37H23N5O5 — CID 88683427

IUPAC1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccccc1.O=C=Nc1ccccc1C(c1ccccc1N=C=O)c1ccccc1N=C=O
InChIInChI=1S/C22H13N3O3.C15H10N2O2/c26-13-23-19-10-4-1-7-16(19)22(17-8-2-5-11-20(17)24-14-27)18-9-3-6-12-21(18)25-15-28;18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,22H;1-10H
InChIKeyNFEGYXXCWXVGKE-UHFFFAOYSA-N
MW617.62 g/mol
LogP7.33
Rot. Bonds10

About 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene

1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene (PubChem CID 88683427) has the molecular formula C37H23N5O5 and a molecular weight of 617.62 g/mol. Its IUPAC name is 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene.

Molecular Properties

Compound Name1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
PubChem CID88683427
Molecular FormulaC37H23N5O5
Molecular Weight617.62 g/mol
Exact Mass617.17
IUPAC Name1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene
SMILESO=C=NC(N=C=O)(c1ccccc1)c1ccccc1.O=C=Nc1ccccc1C(c1ccccc1N=C=O)c1ccccc1N=C=O
InChIInChI=1S/C22H13N3O3.C15H10N2O2/c26-13-23-19-10-4-1-7-16(19)22(17-8-2-5-11-20(17)24-14-27)18-9-3-6-12-21(18)25-15-28;18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,22H;1-10H
InChIKeyNFEGYXXCWXVGKE-UHFFFAOYSA-N
XLogP7.33
TPSA147.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
benzene;1,2-diisocyanatobenzene
CID 159551146
[diisocyanato(phenyl)methyl]benzene;oxolane
CID 88805260
1,2-diisocyanatobenzene;ethene
CID 159765986
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
CID 87528112
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene?
The IUPAC name of 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene (CID 88683427) is 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene.
What is the SMILES notation for 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene?
The canonical SMILES for 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene is O=C=NC(N=C=O)(c1ccccc1)c1ccccc1.O=C=Nc1ccccc1C(c1ccccc1N=C=O)c1ccccc1N=C=O.
What is the InChIKey of 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene?
The InChIKey is NFEGYXXCWXVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3.C15H10N2O2/c26-13-23-19-10-4-1-7-16(19)22(17-8-2-5-11-20(17)24-14-27)18-9-3-6-12-21(18)25-15-28;18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,22H;1-10H.
What are the key properties of 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene?
1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene has a molecular weight of 617.62 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-isocyanatophenyl)methyl]-2-isocyanatobenzene;[diisocyanato(phenyl)methyl]benzene is sourced from PubChem (CID 88683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).