7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium

C39H48OP+ — CID 138474373

IUPAC7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium
SMILESCc1c(C)c(C)c2c(c1C)CCC(C)(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C39H48OP/c1-30-31(2)33(4)38-37(32(30)3)26-28-39(5,40-38)27-18-7-6-8-19-29-41(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-25H,6-8,18-19,26-29H2,1-5H3/q+1
InChIKeyLWIXNCPQZCEQHN-UHFFFAOYSA-N
MW563.79 g/mol
LogP9.34
Rot. Bonds11

About 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium

7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium (PubChem CID 138474373) has the molecular formula C39H48OP+ and a molecular weight of 563.79 g/mol. Its IUPAC name is 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium.

Molecular Properties

Compound Name7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium
PubChem CID138474373
Molecular FormulaC39H48OP+
Molecular Weight563.79 g/mol
Exact Mass563.34
IUPAC Name7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium
SMILESCc1c(C)c(C)c2c(c1C)CCC(C)(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C39H48OP/c1-30-31(2)33(4)38-37(32(30)3)26-28-39(5,40-38)27-18-7-6-8-19-29-41(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-25H,6-8,18-19,26-29H2,1-5H3/q+1
InChIKeyLWIXNCPQZCEQHN-UHFFFAOYSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium?
The IUPAC name of 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium (CID 138474373) is 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium.
What is the SMILES notation for 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium?
The canonical SMILES for 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium is Cc1c(C)c(C)c2c(c1C)CCC(C)(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O2.
What is the InChIKey of 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium?
The InChIKey is LWIXNCPQZCEQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48OP/c1-30-31(2)33(4)38-37(32(30)3)26-28-39(5,40-38)27-18-7-6-8-19-29-41(34-20-12-9-13-21-34,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h9-17,20-25H,6-8,18-19,26-29H2,1-5H3/q+1.
What are the key properties of 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium?
7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium has a molecular weight of 563.79 g/mol, XLogP of 9.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5,6,7,8-pentamethyl-3,4-dihydrochromen-2-yl)heptyl-triphenylphosphanium is sourced from PubChem (CID 138474373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).