[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine

C66H66O8P2 — CID 91144659

IUPAC[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc2c(c1-c1c(C)ccc3c1OCCO3)OCCO2.Cc1cccc(C)c1P(c1ccc2c(c1-c1c(P(c3c(C)cccc3C)c3c(C)cccc3C)ccc3c1OCCO3)OCCO2)c1c(C)cccc1C
InChIInChI=1S/C48H48O4P2.C18H18O4/c1-29-13-9-14-30(2)45(29)53(46-31(3)15-10-16-32(46)4)39-23-21-37-43(51-27-25-49-37)41(39)42-40(24-22-38-44(42)52-28-26-50-38)54(47-33(5)17-11-18-34(47)6)48-35(7)19-12-20-36(48)8;1-11-3-5-13-17(21-9-7-19-13)15(11)16-12(2)4-6-14-18(16)22-10-8-20-14/h9-24H,25-28H2,1-8H3;3-6H,7-10H2,1-2H3
InChIKeyVRLRDDKBWMAWAG-UHFFFAOYSA-N
MW1049.19 g/mol
LogP12.39
Rot. Bonds8

About [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine

[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91144659) has the molecular formula C66H66O8P2 and a molecular weight of 1049.19 g/mol. Its IUPAC name is [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID91144659
Molecular FormulaC66H66O8P2
Molecular Weight1049.19 g/mol
Exact Mass1048.42
IUPAC Name[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc2c(c1-c1c(C)ccc3c1OCCO3)OCCO2.Cc1cccc(C)c1P(c1ccc2c(c1-c1c(P(c3c(C)cccc3C)c3c(C)cccc3C)ccc3c1OCCO3)OCCO2)c1c(C)cccc1C
InChIInChI=1S/C48H48O4P2.C18H18O4/c1-29-13-9-14-30(2)45(29)53(46-31(3)15-10-16-32(46)4)39-23-21-37-43(51-27-25-49-37)41(39)42-40(24-22-38-44(42)52-28-26-50-38)54(47-33(5)17-11-18-34(47)6)48-35(7)19-12-20-36(48)8;1-11-3-5-13-17(21-9-7-19-13)15(11)16-12(2)4-6-14-18(16)22-10-8-20-14/h9-24H,25-28H2,1-8H3;3-6H,7-10H2,1-2H3
InChIKeyVRLRDDKBWMAWAG-UHFFFAOYSA-N
XLogP12.39
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.19
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117293465
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]-diphenylphosphane;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 157489097
7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 153023113
(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane
CID 20606163
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117294683
[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
2,3-dihydro-1,4-benzodioxin-5-amine;ethane
CID 170590929
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
2-methyl-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117318443
6-cyclopropyl-2,3-dihydro-1,4-benzodioxin-5-amine
CID 178072510
(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105175829

Frequently Asked Questions

What is the IUPAC name of [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine (CID 91144659) is [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine is Cc1ccc2c(c1-c1c(C)ccc3c1OCCO3)OCCO2.Cc1cccc(C)c1P(c1ccc2c(c1-c1c(P(c3c(C)cccc3C)c3c(C)cccc3C)ccc3c1OCCO3)OCCO2)c1c(C)cccc1C.
What is the InChIKey of [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VRLRDDKBWMAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O4P2.C18H18O4/c1-29-13-9-14-30(2)45(29)53(46-31(3)15-10-16-32(46)4)39-23-21-37-43(51-27-25-49-37)41(39)42-40(24-22-38-44(42)52-28-26-50-38)54(47-33(5)17-11-18-34(47)6)48-35(7)19-12-20-36(48)8;1-11-3-5-13-17(21-9-7-19-13)15(11)16-12(2)4-6-14-18(16)22-10-8-20-14/h9-24H,25-28H2,1-8H3;3-6H,7-10H2,1-2H3.
What are the key properties of [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine?
[5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 1049.19 g/mol, XLogP of 12.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-bis(2,6-dimethylphenyl)phosphanyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-bis(2,6-dimethylphenyl)phosphane;6-methyl-5-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91144659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).