2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione

C22H18N2O4 — CID 19812645

IUPAC2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(N=C=O)(N=C=O)C(=O)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2O4/c1-20(2)13-18(27)22(23-14-25,24-15-26)19(28)21(20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3
InChIKeyVEGNWJCHWXWKOQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.91
Rot. Bonds4

About 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione

2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione (PubChem CID 19812645) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione
PubChem CID19812645
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(N=C=O)(N=C=O)C(=O)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18N2O4/c1-20(2)13-18(27)22(23-14-25,24-15-26)19(28)21(20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3
InChIKeyVEGNWJCHWXWKOQ-UHFFFAOYSA-N
XLogP2.91
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione?
The IUPAC name of 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione (CID 19812645) is 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione.
What is the SMILES notation for 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione?
The canonical SMILES for 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione is CC1(C)CC(=O)C(N=C=O)(N=C=O)C(=O)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione?
The InChIKey is VEGNWJCHWXWKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-20(2)13-18(27)22(23-14-25,24-15-26)19(28)21(20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3.
What are the key properties of 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione?
2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione has a molecular weight of 374.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyanato-5,5-dimethyl-4,4-diphenylcyclohexane-1,3-dione is sourced from PubChem (CID 19812645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).