2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene

C25H19N3O3 — CID 152615492

IUPAC2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)c(C(c2cc(C)ccc2N=C=O)c2cc(C)ccc2N=C=O)c1
InChIInChI=1S/C25H19N3O3/c1-16-4-7-22(26-13-29)19(10-16)25(20-11-17(2)5-8-23(20)27-14-30)21-12-18(3)6-9-24(21)28-15-31/h4-12,25H,1-3H3
InChIKeyZAKLELOQCQXBRV-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.69
Rot. Bonds6

About 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene

2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene (PubChem CID 152615492) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene.

Molecular Properties

Compound Name2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
PubChem CID152615492
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene
SMILESCc1ccc(N=C=O)c(C(c2cc(C)ccc2N=C=O)c2cc(C)ccc2N=C=O)c1
InChIInChI=1S/C25H19N3O3/c1-16-4-7-22(26-13-29)19(10-16)25(20-11-17(2)5-8-23(20)27-14-30)21-12-18(3)6-9-24(21)28-15-31/h4-12,25H,1-3H3
InChIKeyZAKLELOQCQXBRV-UHFFFAOYSA-N
XLogP5.69
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene?
The IUPAC name of 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene (CID 152615492) is 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene.
What is the SMILES notation for 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene?
The canonical SMILES for 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene is Cc1ccc(N=C=O)c(C(c2cc(C)ccc2N=C=O)c2cc(C)ccc2N=C=O)c1.
What is the InChIKey of 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene?
The InChIKey is ZAKLELOQCQXBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-16-4-7-22(26-13-29)19(10-16)25(20-11-17(2)5-8-23(20)27-14-30)21-12-18(3)6-9-24(21)28-15-31/h4-12,25H,1-3H3.
What are the key properties of 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene?
2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene has a molecular weight of 409.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-isocyanato-5-methylphenyl)methyl]-1-isocyanato-4-methylbenzene is sourced from PubChem (CID 152615492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).