2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C41H22N4O11 — CID 6453678

IUPAC2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-6H;1-8H,9H2;2-4H,1H3
InChIKeyBAHMGCYMATVYCQ-UHFFFAOYSA-N
MW746.64 g/mol
LogP6.68
Rot. Bonds8

About 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 6453678) has the molecular formula C41H22N4O11 and a molecular weight of 746.64 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID6453678
Molecular FormulaC41H22N4O11
Molecular Weight746.64 g/mol
Exact Mass746.13
IUPAC Name2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-6H;1-8H,9H2;2-4H,1H3
InChIKeyBAHMGCYMATVYCQ-UHFFFAOYSA-N
XLogP6.68
TPSA221.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 6453678) is 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is Cc1ccc(N=C=O)cc1N=C=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is BAHMGCYMATVYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6O7.C15H10N2O2.C9H6N2O2/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-6H;1-8H,9H2;2-4H,1H3.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 746.64 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 6453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).