1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C42H43N7O7 — CID 90926470

IUPAC1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCCN=C=O.Cc1cc(N=C=O)ccc1N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H22N2O2.C15H10N2O2.C9H6N2O2.C3H5NO/c2*18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-4-8(10-5-12)2-3-9(7)11-6-13;1-2-4-3-5/h12-15H,1-9H2;1-8H,9H2;2-4H,1H3;2H2,1H3
InChIKeyROFZEBSIFQANTD-UHFFFAOYSA-N
MW757.85 g/mol
LogP8.65
Rot. Bonds11

About 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 90926470) has the molecular formula C42H43N7O7 and a molecular weight of 757.85 g/mol. Its IUPAC name is 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID90926470
Molecular FormulaC42H43N7O7
Molecular Weight757.85 g/mol
Exact Mass757.32
IUPAC Name1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCCN=C=O.Cc1cc(N=C=O)ccc1N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H22N2O2.C15H10N2O2.C9H6N2O2.C3H5NO/c2*18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-4-8(10-5-12)2-3-9(7)11-6-13;1-2-4-3-5/h12-15H,1-9H2;1-8H,9H2;2-4H,1H3;2H2,1H3
InChIKeyROFZEBSIFQANTD-UHFFFAOYSA-N
XLogP8.65
TPSA206.01 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 90926470) is 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is CCN=C=O.Cc1cc(N=C=O)ccc1N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is ROFZEBSIFQANTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C15H10N2O2.C9H6N2O2.C3H5NO/c2*18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-4-8(10-5-12)2-3-9(7)11-6-13;1-2-4-3-5/h12-15H,1-9H2;1-8H,9H2;2-4H,1H3;2H2,1H3.
What are the key properties of 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 757.85 g/mol, XLogP of 8.65, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanato-2-methylbenzene;isocyanatoethane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 90926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).