bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium

C29H27N2O3P — CID 102030085

IUPACbis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium
SMILES[O-][PH2+]C(c1cccc(N2COc3ccccc3C2)c1)c1cccc(N2COc3ccccc3C2)c1
InChIInChI=1S/C29H27N2O3P/c32-35-29(21-9-5-11-25(15-21)30-17-23-7-1-3-13-27(23)33-19-30)22-10-6-12-26(16-22)31-18-24-8-2-4-14-28(24)34-20-31/h1-16,29H,17-20,35H2
InChIKeyCZESIDHXNGDDRR-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.18
Rot. Bonds5

About bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium

bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium (PubChem CID 102030085) has the molecular formula C29H27N2O3P and a molecular weight of 482.52 g/mol. Its IUPAC name is bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium.

Molecular Properties

Compound Namebis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium
PubChem CID102030085
Molecular FormulaC29H27N2O3P
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Namebis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium
SMILES[O-][PH2+]C(c1cccc(N2COc3ccccc3C2)c1)c1cccc(N2COc3ccccc3C2)c1
InChIInChI=1S/C29H27N2O3P/c32-35-29(21-9-5-11-25(15-21)30-17-23-7-1-3-13-27(23)33-19-30)22-10-6-12-26(16-22)31-18-24-8-2-4-14-28(24)34-20-31/h1-16,29H,17-20,35H2
InChIKeyCZESIDHXNGDDRR-UHFFFAOYSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium?
The IUPAC name of bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium (CID 102030085) is bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium.
What is the SMILES notation for bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium?
The canonical SMILES for bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium is [O-][PH2+]C(c1cccc(N2COc3ccccc3C2)c1)c1cccc(N2COc3ccccc3C2)c1.
What is the InChIKey of bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium?
The InChIKey is CZESIDHXNGDDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O3P/c32-35-29(21-9-5-11-25(15-21)30-17-23-7-1-3-13-27(23)33-19-30)22-10-6-12-26(16-22)31-18-24-8-2-4-14-28(24)34-20-31/h1-16,29H,17-20,35H2.
What are the key properties of bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium?
bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium has a molecular weight of 482.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl-oxidophosphanium is sourced from PubChem (CID 102030085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).