benzo[a]anthracen-1-yl(propyl)phosphane

C21H19P — CID 90149748

IUPACbenzo[a]anthracen-1-yl(propyl)phosphane
SMILESCCCPc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C21H19P/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14,22H,2,12H2,1H3
InChIKeyJVWGLPNINBPBKK-UHFFFAOYSA-N
MW302.36 g/mol
LogP5.86
Rot. Bonds3

About benzo[a]anthracen-1-yl(propyl)phosphane

benzo[a]anthracen-1-yl(propyl)phosphane (PubChem CID 90149748) has the molecular formula C21H19P and a molecular weight of 302.36 g/mol. Its IUPAC name is benzo[a]anthracen-1-yl(propyl)phosphane.

Molecular Properties

Compound Namebenzo[a]anthracen-1-yl(propyl)phosphane
PubChem CID90149748
Molecular FormulaC21H19P
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Namebenzo[a]anthracen-1-yl(propyl)phosphane
SMILESCCCPc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C21H19P/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14,22H,2,12H2,1H3
InChIKeyJVWGLPNINBPBKK-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-yl(propyl)phosphane?
The IUPAC name of benzo[a]anthracen-1-yl(propyl)phosphane (CID 90149748) is benzo[a]anthracen-1-yl(propyl)phosphane.
What is the SMILES notation for benzo[a]anthracen-1-yl(propyl)phosphane?
The canonical SMILES for benzo[a]anthracen-1-yl(propyl)phosphane is CCCPc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of benzo[a]anthracen-1-yl(propyl)phosphane?
The InChIKey is JVWGLPNINBPBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19P/c1-2-12-22-20-9-5-8-15-10-11-18-13-16-6-3-4-7-17(16)14-19(18)21(15)20/h3-11,13-14,22H,2,12H2,1H3.
What are the key properties of benzo[a]anthracen-1-yl(propyl)phosphane?
benzo[a]anthracen-1-yl(propyl)phosphane has a molecular weight of 302.36 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-yl(propyl)phosphane is sourced from PubChem (CID 90149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).