[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane

C136H118O8P6 — CID 161081354

IUPAC[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane
SMILESCOc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(OC)c1CP(c1ccccc1)c1ccccc1)OCO2.Cc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1CP(c1ccccc1)c1ccccc1)OCCO2.c1ccc(-c2ccc3c(c2CP(c2ccccc2)c2ccccc2)-c2c(ccc(-c4ccccc4)c2CP(c2ccccc2)c2ccccc2)OCCCO3)cc1
InChIInChI=1S/C53H44O2P2.C42H38O2P2.C41H36O4P2/c1-7-20-40(21-8-1)46-32-34-50-52(48(46)38-56(42-24-11-3-12-25-42)43-26-13-4-14-27-43)53-49(39-57(44-28-15-5-16-29-44)45-30-17-6-18-31-45)47(41-22-9-2-10-23-41)33-35-51(53)55-37-19-36-54-50;1-31-23-25-39-41(37(31)29-45(33-15-7-3-8-16-33)34-17-9-4-10-18-34)42-38(32(2)24-26-40(42)44-28-27-43-39)30-46(35-19-11-5-12-20-35)36-21-13-6-14-22-36;1-42-36-23-25-38-40(34(36)27-46(30-15-7-3-8-16-30)31-17-9-4-10-18-31)41-35(37(43-2)24-26-39(41)45-29-44-38)28-47(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h1-18,20-35H,19,36-39H2;3-26H,27-30H2,1-2H3;3-26H,27-29H2,1-2H3
InChIKeyUFYLHIWJXNPQMK-UHFFFAOYSA-N
MW2066.28 g/mol
LogP29.49
Rot. Bonds28

About [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane

[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane (PubChem CID 161081354) has the molecular formula C136H118O8P6 and a molecular weight of 2066.28 g/mol. Its IUPAC name is [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane
PubChem CID161081354
Molecular FormulaC136H118O8P6
Molecular Weight2066.28 g/mol
Exact Mass2064.73
IUPAC Name[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane
SMILESCOc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(OC)c1CP(c1ccccc1)c1ccccc1)OCO2.Cc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1CP(c1ccccc1)c1ccccc1)OCCO2.c1ccc(-c2ccc3c(c2CP(c2ccccc2)c2ccccc2)-c2c(ccc(-c4ccccc4)c2CP(c2ccccc2)c2ccccc2)OCCCO3)cc1
InChIInChI=1S/C53H44O2P2.C42H38O2P2.C41H36O4P2/c1-7-20-40(21-8-1)46-32-34-50-52(48(46)38-56(42-24-11-3-12-25-42)43-26-13-4-14-27-43)53-49(39-57(44-28-15-5-16-29-44)45-30-17-6-18-31-45)47(41-22-9-2-10-23-41)33-35-51(53)55-37-19-36-54-50;1-31-23-25-39-41(37(31)29-45(33-15-7-3-8-16-33)34-17-9-4-10-18-34)42-38(32(2)24-26-40(42)44-28-27-43-39)30-46(35-19-11-5-12-20-35)36-21-13-6-14-22-36;1-42-36-23-25-38-40(34(36)27-46(30-15-7-3-8-16-30)31-17-9-4-10-18-31)41-35(37(43-2)24-26-39(41)45-29-44-38)28-47(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h1-18,20-35H,19,36-39H2;3-26H,27-30H2,1-2H3;3-26H,27-29H2,1-2H3
InChIKeyUFYLHIWJXNPQMK-UHFFFAOYSA-N
XLogP29.49
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002066.28
LogP ≤ 529.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane?
The IUPAC name of [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane (CID 161081354) is [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane.
What is the SMILES notation for [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane?
The canonical SMILES for [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane is COc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(OC)c1CP(c1ccccc1)c1ccccc1)OCO2.Cc1ccc2c(c1CP(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1CP(c1ccccc1)c1ccccc1)OCCO2.c1ccc(-c2ccc3c(c2CP(c2ccccc2)c2ccccc2)-c2c(ccc(-c4ccccc4)c2CP(c2ccccc2)c2ccccc2)OCCCO3)cc1.
What is the InChIKey of [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane?
The InChIKey is UFYLHIWJXNPQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44O2P2.C42H38O2P2.C41H36O4P2/c1-7-20-40(21-8-1)46-32-34-50-52(48(46)38-56(42-24-11-3-12-25-42)43-26-13-4-14-27-43)53-49(39-57(44-28-15-5-16-29-44)45-30-17-6-18-31-45)47(41-22-9-2-10-23-41)33-35-51(53)55-37-19-36-54-50;1-31-23-25-39-41(37(31)29-45(33-15-7-3-8-16-33)34-17-9-4-10-18-34)42-38(32(2)24-26-40(42)44-28-27-43-39)30-46(35-19-11-5-12-20-35)36-21-13-6-14-22-36;1-42-36-23-25-38-40(34(36)27-46(30-15-7-3-8-16-30)31-17-9-4-10-18-31)41-35(37(43-2)24-26-39(41)45-29-44-38)28-47(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h1-18,20-35H,19,36-39H2;3-26H,27-30H2,1-2H3;3-26H,27-29H2,1-2H3.
What are the key properties of [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane?
[1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane has a molecular weight of 2066.28 g/mol, XLogP of 29.49, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diphenylphosphanylmethyl)-2,10-dimethoxybenzo[d][1,3]benzodioxepin-11-yl]methyl-diphenylphosphane;[16-(diphenylphosphanylmethyl)-4,15-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]methyl-diphenylphosphane;[17-(diphenylphosphanylmethyl)-4,16-diphenyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]methyl-diphenylphosphane is sourced from PubChem (CID 161081354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).