4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide

C78H66O6P4 — CID 161019366

IUPAC4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
SMILESCC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.OO
InChIInChI=1S/C39H32O3P2.C39H32OP2.H2O2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-2/h3-28H,1-2H3;3-28H,1-2H3;1-2H
InChIKeyTYDVPMQQVXFJPS-UHFFFAOYSA-N
MW1223.28 g/mol
LogP15.05
Rot. Bonds12

About 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide

4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide (PubChem CID 161019366) has the molecular formula C78H66O6P4 and a molecular weight of 1223.28 g/mol. Its IUPAC name is 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide.

Molecular Properties

Compound Name4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
PubChem CID161019366
Molecular FormulaC78H66O6P4
Molecular Weight1223.28 g/mol
Exact Mass1222.38
IUPAC Name4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
SMILESCC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.OO
InChIInChI=1S/C39H32O3P2.C39H32OP2.H2O2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-2/h3-28H,1-2H3;3-28H,1-2H3;1-2H
InChIKeyTYDVPMQQVXFJPS-UHFFFAOYSA-N
XLogP15.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.28
LogP ≤ 515.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[9,9-dimethyl-5-[(2-methylphenyl)-phenylphosphanyl]xanthen-4-yl]-(2-methylphenyl)-phenylphosphane
CID 168812261
(9,9-dimethyl-5-phenylphosphanylxanthen-4-yl)-diphenylphosphane
CID 145025633
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
(2-methoxyphenyl)-[5-[(2-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 154724363
[5-diphenylphosphanyl-2-(methoxymethyl)-9,9-dimethylxanthen-4-yl]-diphenylphosphane
CID 126694706
(5-diphenylphosphinoselenoyl-9,9-dimethylxanthen-4-yl)-diphenyl-selanylidene-λ5-phosphane
CID 66559430
2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide
CID 122478627
(1Z,3E,5Z)-1-[(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-phenylphosphanyl]-5-hydrazinylidenepenta-1,3-dien-3-amine
CID 139401730
[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
CID 6421024
[5-diphenylphosphanyl-9-methyl-9-(2-methylbutyl)xanthen-4-yl]-diphenylphosphane
CID 166647614
benzene;4,5-dihydro-1,3-oxazol-2-olate;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;palladium(2+)
CID 11564136

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide?
The IUPAC name of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide (CID 161019366) is 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide.
What is the SMILES notation for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide?
The canonical SMILES for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide is CC1(C)c2cccc(P(=O)(c3ccccc3)c3ccccc3)c2Oc2c1cccc2P(=O)(c1ccccc1)c1ccccc1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.OO.
What is the InChIKey of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide?
The InChIKey is TYDVPMQQVXFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O3P2.C39H32OP2.H2O2/c1-39(2)33-25-15-27-35(43(40,29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)42-38-34(39)26-16-28-36(38)44(41,31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-2/h3-28H,1-2H3;3-28H,1-2H3;1-2H.
What are the key properties of 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide?
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide has a molecular weight of 1223.28 g/mol, XLogP of 15.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide is sourced from PubChem (CID 161019366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).