benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane

C28H19O2PS — CID 126501773

IUPACbenzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccccc1)c1cc2c(c3ccccc13)Oc1ccccc1O2
InChIInChI=1S/C28H19O2PS/c32-31(20-11-3-1-4-12-20,21-13-5-2-6-14-21)27-19-26-28(23-16-8-7-15-22(23)27)30-25-18-10-9-17-24(25)29-26/h1-19H
InChIKeyWAMJJNRYTYHVRE-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.49
Rot. Bonds3

About benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane

benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 126501773) has the molecular formula C28H19O2PS and a molecular weight of 450.50 g/mol. Its IUPAC name is benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebenzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID126501773
Molecular FormulaC28H19O2PS
Molecular Weight450.50 g/mol
Exact Mass450.08
IUPAC Namebenzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane
SMILESS=P(c1ccccc1)(c1ccccc1)c1cc2c(c3ccccc13)Oc1ccccc1O2
InChIInChI=1S/C28H19O2PS/c32-31(20-11-3-1-4-12-20,21-13-5-2-6-14-21)27-19-26-28(23-16-8-7-15-22(23)27)30-25-18-10-9-17-24(25)29-26/h1-19H
InChIKeyWAMJJNRYTYHVRE-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzo-p-dioxin-2-yl-diphenyl-sulfanylidene-λ5-phosphane
CID 126501807
10-(4-diphenylphosphorylnaphthalen-1-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
CID 126501723
3-oxatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),2(4),5,7,9,11,13-heptaene
CID 71361424
10-(6-diphenylphosphoryldibenzofuran-4-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501737
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
1,3-dimethyldibenzo-p-dioxin
CID 131860997
9-bromobenzo[a]oxanthrene
CID 142294271
10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501789
3-chloro-1-(37Cl)chlorodibenzo-p-dioxin
CID 14392135
bromo-diphenyl-sulfanylidene-λ5-phosphane
CID 23415811
2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine
CID 126501730
4-[3-(3-aminodibenzo-p-dioxin-1-yl)phenyl]dibenzo-p-dioxin-2-amine
CID 70145384

Frequently Asked Questions

What is the IUPAC name of benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane (CID 126501773) is benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1cc2c(c3ccccc13)Oc1ccccc1O2.
What is the InChIKey of benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is WAMJJNRYTYHVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19O2PS/c32-31(20-11-3-1-4-12-20,21-13-5-2-6-14-21)27-19-26-28(23-16-8-7-15-22(23)27)30-25-18-10-9-17-24(25)29-26/h1-19H.
What are the key properties of benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane?
benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 450.50 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]oxanthren-5-yl-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 126501773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).