1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene

C25H16N4O4 — CID 87528112

IUPAC1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
SMILESCc1cccc(C(c2cccc(C)c2N=C=O)c2cccc(N=C=O)c2N=C=O)c1N=C=O
InChIInChI=1S/C25H16N4O4/c1-16-6-3-8-18(23(16)27-13-31)22(19-9-4-7-17(2)24(19)28-14-32)20-10-5-11-21(26-12-30)25(20)29-15-33/h3-11,22H,1-2H3
InChIKeyMFGDFPVXVSJBQV-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.35
Rot. Bonds7

About 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene

1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene (PubChem CID 87528112) has the molecular formula C25H16N4O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene.

Molecular Properties

Compound Name1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
PubChem CID87528112
Molecular FormulaC25H16N4O4
Molecular Weight436.43 g/mol
Exact Mass436.12
IUPAC Name1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
SMILESCc1cccc(C(c2cccc(C)c2N=C=O)c2cccc(N=C=O)c2N=C=O)c1N=C=O
InChIInChI=1S/C25H16N4O4/c1-16-6-3-8-18(23(16)27-13-31)22(19-9-4-7-17(2)24(19)28-14-32)20-10-5-11-21(26-12-30)25(20)29-15-33/h3-11,22H,1-2H3
InChIKeyMFGDFPVXVSJBQV-UHFFFAOYSA-N
XLogP5.35
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.35
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-3-methylphenol
CID 45082878
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one
CID 19756746
2-isocyanato-N,6-dimethylaniline
CID 169353339
2-isocyanato-3-methylbenzonitrile
CID 54290769
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
CID 152615492
3,4-diisocyanato-2-methylphenol
CID 23295090
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-methyl-6-propan-2-ylphenyl)methanediimine
CID 20719131
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
2-butyl-1,3-diisocyanatobenzene
CID 87259034

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene?
The IUPAC name of 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene (CID 87528112) is 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene.
What is the SMILES notation for 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene?
The canonical SMILES for 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene is Cc1cccc(C(c2cccc(C)c2N=C=O)c2cccc(N=C=O)c2N=C=O)c1N=C=O.
What is the InChIKey of 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene?
The InChIKey is MFGDFPVXVSJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4/c1-16-6-3-8-18(23(16)27-13-31)22(19-9-4-7-17(2)24(19)28-14-32)20-10-5-11-21(26-12-30)25(20)29-15-33/h3-11,22H,1-2H3.
What are the key properties of 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene?
1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene has a molecular weight of 436.43 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene is sourced from PubChem (CID 87528112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).