5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole

C132H128Cl5O21P5 — CID 159817951

IUPAC5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole
SMILESCOc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.COc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(C)c3c(c2Cl)OCO3)c1.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)c1.Cc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)cc1
InChIInChI=1S/C29H26ClO4P.C27H22ClO4P.2C26H28ClO5P.C24H24ClO3P/c1-18-10-19(2)13-23(12-18)35(31,24-14-20(3)11-21(4)15-24)26-16-25(34-22-8-6-5-7-9-22)28-29(27(26)30)33-17-32-28;1-18-8-12-21(13-9-18)33(29,22-14-10-19(2)11-15-22)24-16-23(32-20-6-4-3-5-7-20)26-27(25(24)28)31-17-30-26;2*1-14-8-19(9-15(2)23(14)29-6)33(28,20-10-16(3)24(30-7)17(4)11-20)21-12-18(5)25-26(22(21)27)32-13-31-25;1-14-6-15(2)9-19(8-14)29(26,20-10-16(3)7-17(4)11-20)21-12-18(5)23-24(22(21)25)28-13-27-23/h5-16H,17H2,1-4H3;3-16H,17H2,1-2H3;2*8-12H,13H2,1-7H3;6-12H,13H2,1-5H3
InChIKeyNLWAORZATUHQOB-UHFFFAOYSA-N
MW2382.59 g/mol
LogP28.64
Rot. Bonds23

About 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole

5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole (PubChem CID 159817951) has the molecular formula C132H128Cl5O21P5 and a molecular weight of 2382.59 g/mol. Its IUPAC name is 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole.

Molecular Properties

Compound Name5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole
PubChem CID159817951
Molecular FormulaC132H128Cl5O21P5
Molecular Weight2382.59 g/mol
Exact Mass2378.61
IUPAC Name5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole
SMILESCOc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.COc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(C)c3c(c2Cl)OCO3)c1.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)c1.Cc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)cc1
InChIInChI=1S/C29H26ClO4P.C27H22ClO4P.2C26H28ClO5P.C24H24ClO3P/c1-18-10-19(2)13-23(12-18)35(31,24-14-20(3)11-21(4)15-24)26-16-25(34-22-8-6-5-7-9-22)28-29(27(26)30)33-17-32-28;1-18-8-12-21(13-9-18)33(29,22-14-10-19(2)11-15-22)24-16-23(32-20-6-4-3-5-7-20)26-27(25(24)28)31-17-30-26;2*1-14-8-19(9-15(2)23(14)29-6)33(28,20-10-16(3)24(30-7)17(4)11-20)21-12-18(5)25-26(22(21)27)32-13-31-25;1-14-6-15(2)9-19(8-14)29(26,20-10-16(3)7-17(4)11-20)21-12-18(5)23-24(22(21)25)28-13-27-23/h5-16H,17H2,1-4H3;3-16H,17H2,1-2H3;2*8-12H,13H2,1-7H3;6-12H,13H2,1-5H3
InChIKeyNLWAORZATUHQOB-UHFFFAOYSA-N
XLogP28.64
TPSA233.03 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002382.59
LogP ≤ 528.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole?
The IUPAC name of 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole (CID 159817951) is 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole.
What is the SMILES notation for 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole?
The canonical SMILES for 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole is COc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.COc1c(C)cc(P(=O)(c2cc(C)c(OC)c(C)c2)c2cc(C)c3c(c2Cl)OCO3)cc1C.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(C)c3c(c2Cl)OCO3)c1.Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)c1.Cc1ccc(P(=O)(c2ccc(C)cc2)c2cc(Oc3ccccc3)c3c(c2Cl)OCO3)cc1.
What is the InChIKey of 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole?
The InChIKey is NLWAORZATUHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClO4P.C27H22ClO4P.2C26H28ClO5P.C24H24ClO3P/c1-18-10-19(2)13-23(12-18)35(31,24-14-20(3)11-21(4)15-24)26-16-25(34-22-8-6-5-7-9-22)28-29(27(26)30)33-17-32-28;1-18-8-12-21(13-9-18)33(29,22-14-10-19(2)11-15-22)24-16-23(32-20-6-4-3-5-7-20)26-27(25(24)28)31-17-30-26;2*1-14-8-19(9-15(2)23(14)29-6)33(28,20-10-16(3)24(30-7)17(4)11-20)21-12-18(5)25-26(22(21)27)32-13-31-25;1-14-6-15(2)9-19(8-14)29(26,20-10-16(3)7-17(4)11-20)21-12-18(5)23-24(22(21)25)28-13-27-23/h5-16H,17H2,1-4H3;3-16H,17H2,1-2H3;2*8-12H,13H2,1-7H3;6-12H,13H2,1-5H3.
What are the key properties of 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole?
5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole has a molecular weight of 2382.59 g/mol, XLogP of 28.64, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole;5-bis(3,5-dimethylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole;bis(5-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-4-chloro-7-methyl-1,3-benzodioxole);5-bis(4-methylphenyl)phosphoryl-4-chloro-7-phenoxy-1,3-benzodioxole is sourced from PubChem (CID 159817951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).