3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene

C39H32O4P2 — CID 20715001

IUPAC3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc2c1-c1c(cccc1P(=O)(c1ccccc1)c1ccccc1)OCCCO2
InChIInChI=1S/C39H32O4P2/c40-44(30-16-5-1-6-17-30,31-18-7-2-8-19-31)36-26-13-24-34-38(36)39-35(43-29-15-28-42-34)25-14-27-37(39)45(41,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-14,16-27H,15,28-29H2
InChIKeyZAXOHAZNONBOSY-UHFFFAOYSA-N
MW626.63 g/mol
LogP6.79
Rot. Bonds6

About 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene

3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene (PubChem CID 20715001) has the molecular formula C39H32O4P2 and a molecular weight of 626.63 g/mol. Its IUPAC name is 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene.

Molecular Properties

Compound Name3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene
PubChem CID20715001
Molecular FormulaC39H32O4P2
Molecular Weight626.63 g/mol
Exact Mass626.18
IUPAC Name3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc2c1-c1c(cccc1P(=O)(c1ccccc1)c1ccccc1)OCCCO2
InChIInChI=1S/C39H32O4P2/c40-44(30-16-5-1-6-17-30,31-18-7-2-8-19-31)36-26-13-24-34-38(36)39-35(43-29-15-28-42-34)25-14-27-37(39)45(41,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-14,16-27H,15,28-29H2
InChIKeyZAXOHAZNONBOSY-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
CID 159794832
2-(2-diphenylphosphorylphenyl)-1,3,2-benzodioxaborole
CID 101460337
2-diphenylphosphorylphenol
CID 626229
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401
1-diphenylphosphorylnaphthalene;terbium
CID 161386720
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
diphenylphosphorylbenzene;terbium
CID 86595283
8,19-dioxatricyclo[18.4.0.02,7]tetracosa-1(24),2,4,6,20,22-hexaene-3,24-diol
CID 101020602
diphenylphosphorylbenzene;oxirene
CID 174881764
(22-diphenylphosphanyl-8,17-dioxatricyclo[16.4.0.02,7]docosa-1(18),2(7),3,5,19,21-hexaen-3-yl)-diphenylphosphane
CID 127262679
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101

Frequently Asked Questions

What is the IUPAC name of 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene?
The IUPAC name of 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene (CID 20715001) is 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene.
What is the SMILES notation for 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene?
The canonical SMILES for 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene is O=P(c1ccccc1)(c1ccccc1)c1cccc2c1-c1c(cccc1P(=O)(c1ccccc1)c1ccccc1)OCCCO2.
What is the InChIKey of 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene?
The InChIKey is ZAXOHAZNONBOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O4P2/c40-44(30-16-5-1-6-17-30,31-18-7-2-8-19-31)36-26-13-24-34-38(36)39-35(43-29-15-28-42-34)25-14-27-37(39)45(41,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-14,16-27H,15,28-29H2.
What are the key properties of 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene?
3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene has a molecular weight of 626.63 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-bis(diphenylphosphoryl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene is sourced from PubChem (CID 20715001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).