2-pentylanthracene-9,10-dione;triphenylphosphane

C37H33O2P — CID 159934357

IUPAC2-pentylanthracene-9,10-dione;triphenylphosphane
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H18O2.C18H15P/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-6,8-12H,2-4,7H2,1H3;1-15H
InChIKeyOAAVEYIWCMYEHG-UHFFFAOYSA-N
MW540.64 g/mol
LogP7.64
Rot. Bonds7

About 2-pentylanthracene-9,10-dione;triphenylphosphane

2-pentylanthracene-9,10-dione;triphenylphosphane (PubChem CID 159934357) has the molecular formula C37H33O2P and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-pentylanthracene-9,10-dione;triphenylphosphane.

Molecular Properties

Compound Name2-pentylanthracene-9,10-dione;triphenylphosphane
PubChem CID159934357
Molecular FormulaC37H33O2P
Molecular Weight540.64 g/mol
Exact Mass540.22
IUPAC Name2-pentylanthracene-9,10-dione;triphenylphosphane
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H18O2.C18H15P/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-6,8-12H,2-4,7H2,1H3;1-15H
InChIKeyOAAVEYIWCMYEHG-UHFFFAOYSA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-octylanthracene-9,10-dione
CID 141254876
2-propylanthracene-9,10-dione
CID 22643716
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011723
2-(2-nitroethyl)anthracene-9,10-dione
CID 175558730
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
3,9-dihexyl-12,14-dihydropentacene-5,7-dione
CID 23586534
2-methyl-7-propylanthracene-9,10-dione
CID 118026365
(2-nonylphenyl)phosphane;triphenylphosphane
CID 174888217
4-pentyl-2-phenylphenol
CID 154147556

Frequently Asked Questions

What is the IUPAC name of 2-pentylanthracene-9,10-dione;triphenylphosphane?
The IUPAC name of 2-pentylanthracene-9,10-dione;triphenylphosphane (CID 159934357) is 2-pentylanthracene-9,10-dione;triphenylphosphane.
What is the SMILES notation for 2-pentylanthracene-9,10-dione;triphenylphosphane?
The canonical SMILES for 2-pentylanthracene-9,10-dione;triphenylphosphane is CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-pentylanthracene-9,10-dione;triphenylphosphane?
The InChIKey is OAAVEYIWCMYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.C18H15P/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-6,8-12H,2-4,7H2,1H3;1-15H.
What are the key properties of 2-pentylanthracene-9,10-dione;triphenylphosphane?
2-pentylanthracene-9,10-dione;triphenylphosphane has a molecular weight of 540.64 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylanthracene-9,10-dione;triphenylphosphane is sourced from PubChem (CID 159934357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).