isocyanic acid;tris(4-methylphenyl) phosphate

C22H22NO5P — CID 174832408

IUPACisocyanic acid;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.N=C=O
InChIInChI=1S/C21H21O4P.CHNO/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1-3/h4-15H,1-3H3;2H
InChIKeyNFDGBDJGEQBEHA-UHFFFAOYSA-N
MW411.39 g/mol
LogP6.16
Rot. Bonds6

About isocyanic acid;tris(4-methylphenyl) phosphate

isocyanic acid;tris(4-methylphenyl) phosphate (PubChem CID 174832408) has the molecular formula C22H22NO5P and a molecular weight of 411.39 g/mol. Its IUPAC name is isocyanic acid;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Nameisocyanic acid;tris(4-methylphenyl) phosphate
PubChem CID174832408
Molecular FormulaC22H22NO5P
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Nameisocyanic acid;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.N=C=O
InChIInChI=1S/C21H21O4P.CHNO/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1-3/h4-15H,1-3H3;2H
InChIKeyNFDGBDJGEQBEHA-UHFFFAOYSA-N
XLogP6.16
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
anthracene-9,10-dione;tris(4-methylphenyl) phosphate
CID 175314566
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
CID 91534838

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;tris(4-methylphenyl) phosphate?
The IUPAC name of isocyanic acid;tris(4-methylphenyl) phosphate (CID 174832408) is isocyanic acid;tris(4-methylphenyl) phosphate.
What is the SMILES notation for isocyanic acid;tris(4-methylphenyl) phosphate?
The canonical SMILES for isocyanic acid;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.N=C=O.
What is the InChIKey of isocyanic acid;tris(4-methylphenyl) phosphate?
The InChIKey is NFDGBDJGEQBEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.CHNO/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1-3/h4-15H,1-3H3;2H.
What are the key properties of isocyanic acid;tris(4-methylphenyl) phosphate?
isocyanic acid;tris(4-methylphenyl) phosphate has a molecular weight of 411.39 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174832408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).