benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium

C31H26FNOP+ — CID 151320379

IUPACbenzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium
SMILESO=[P+](C1=C(c2ccc(F)cc2)c2ccccc2CN1C1CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26FNOP/c32-26-17-15-22(16-18-26)29-28-14-8-7-13-25(28)21-33(27-19-20-27)31(29)35(34)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,27,30H,19-21H2/q+1
InChIKeyLVXWUZBXIZELOP-UHFFFAOYSA-N
MW478.53 g/mol
LogP8.14
Rot. Bonds6

About benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium

benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium (PubChem CID 151320379) has the molecular formula C31H26FNOP+ and a molecular weight of 478.53 g/mol. Its IUPAC name is benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium.

Molecular Properties

Compound Namebenzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium
PubChem CID151320379
Molecular FormulaC31H26FNOP+
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Namebenzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium
SMILESO=[P+](C1=C(c2ccc(F)cc2)c2ccccc2CN1C1CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26FNOP/c32-26-17-15-22(16-18-26)29-28-14-8-7-13-25(28)21-33(27-19-20-27)31(29)35(34)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,27,30H,19-21H2/q+1
InChIKeyLVXWUZBXIZELOP-UHFFFAOYSA-N
XLogP8.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium?
The IUPAC name of benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium (CID 151320379) is benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium.
What is the SMILES notation for benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium?
The canonical SMILES for benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium is O=[P+](C1=C(c2ccc(F)cc2)c2ccccc2CN1C1CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium?
The InChIKey is LVXWUZBXIZELOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNOP/c32-26-17-15-22(16-18-26)29-28-14-8-7-13-25(28)21-33(27-19-20-27)31(29)35(34)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-18,27,30H,19-21H2/q+1.
What are the key properties of benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium?
benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium has a molecular weight of 478.53 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium is sourced from PubChem (CID 151320379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).