bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate

C84H84O16P4 — CID 44630431

IUPACbis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
InChIInChI=1S/4C21H21O4P/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;1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-26(22,24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21/h4*4-15H,1-3H3
InChIKeyJUNVZZCUBCDWAE-UHFFFAOYSA-N
MW1473.48 g/mol
LogP25.03
Rot. Bonds24

About bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate

bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate (PubChem CID 44630431) has the molecular formula C84H84O16P4 and a molecular weight of 1473.48 g/mol. Its IUPAC name is bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Namebis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
PubChem CID44630431
Molecular FormulaC84H84O16P4
Molecular Weight1473.48 g/mol
Exact Mass1472.47
IUPAC Namebis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1
InChIInChI=1S/4C21H21O4P/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;1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-26(22,24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21/h4*4-15H,1-3H3
InChIKeyJUNVZZCUBCDWAE-UHFFFAOYSA-N
XLogP25.03
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.48
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
(4-bromophenyl) (4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426569
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The IUPAC name of bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate (CID 44630431) is bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate.
What is the SMILES notation for bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The canonical SMILES for bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2cccc(C)c2)cc1.Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1.Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.
What is the InChIKey of bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The InChIKey is JUNVZZCUBCDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C21H21O4P/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;1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21;1-16-7-11-19(12-8-16)23-26(22,24-20-13-9-17(2)10-14-20)25-21-6-4-5-18(3)15-21/h4*4-15H,1-3H3.
What are the key properties of bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate has a molecular weight of 1473.48 g/mol, XLogP of 25.03, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 44630431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).