cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium

C30H25O7P2+ — CID 71142150

IUPACcyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium
SMILESO=[P+](OC1=CC=CCC1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H25O7P2/c31-38(33-26-10-4-1-5-11-26)34-27-20-16-24(17-21-27)25-18-22-30(23-19-25)37-39(32,35-28-12-6-2-7-13-28)36-29-14-8-3-9-15-29/h1-4,6-10,12-23H,5,11H2/q+1
InChIKeyDUYVWFPKRDSMAL-UHFFFAOYSA-N
MW559.47 g/mol
LogP9.29
Rot. Bonds11

About cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium

cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium (PubChem CID 71142150) has the molecular formula C30H25O7P2+ and a molecular weight of 559.47 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium
PubChem CID71142150
Molecular FormulaC30H25O7P2+
Molecular Weight559.47 g/mol
Exact Mass559.11
IUPAC Namecyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium
SMILESO=[P+](OC1=CC=CCC1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H25O7P2/c31-38(33-26-10-4-1-5-11-26)34-27-20-16-24(17-21-27)25-18-22-30(23-19-25)37-39(32,35-28-12-6-2-7-13-28)36-29-14-8-3-9-15-29/h1-4,6-10,12-23H,5,11H2/q+1
InChIKeyDUYVWFPKRDSMAL-UHFFFAOYSA-N
XLogP9.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium?
The IUPAC name of cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium (CID 71142150) is cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium.
What is the SMILES notation for cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium?
The canonical SMILES for cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium is O=[P+](OC1=CC=CCC1)Oc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium?
The InChIKey is DUYVWFPKRDSMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25O7P2/c31-38(33-26-10-4-1-5-11-26)34-27-20-16-24(17-21-27)25-18-22-30(23-19-25)37-39(32,35-28-12-6-2-7-13-28)36-29-14-8-3-9-15-29/h1-4,6-10,12-23H,5,11H2/q+1.
What are the key properties of cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium?
cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium has a molecular weight of 559.47 g/mol, XLogP of 9.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium is sourced from PubChem (CID 71142150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).