6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine

C31H25F2N2O3P — CID 174767194

IUPAC6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine
SMILESCCc1ccc2c(c1)c(OP(=O)(Oc1nc3ccccc3c3ccc(CC)cc13)C(F)F)nc1ccccc12
InChIInChI=1S/C31H25F2N2O3P/c1-3-19-13-15-21-23-9-5-7-11-27(23)34-29(25(21)17-19)37-39(36,31(32)33)38-30-26-18-20(4-2)14-16-22(26)24-10-6-8-12-28(24)35-30/h5-18,31H,3-4H2,1-2H3
InChIKeyVLYRGHQBGCLTEY-UHFFFAOYSA-N
MW542.52 g/mol
LogP9.09
Rot. Bonds7

About 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine

6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine (PubChem CID 174767194) has the molecular formula C31H25F2N2O3P and a molecular weight of 542.52 g/mol. Its IUPAC name is 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine.

Molecular Properties

Compound Name6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine
PubChem CID174767194
Molecular FormulaC31H25F2N2O3P
Molecular Weight542.52 g/mol
Exact Mass542.16
IUPAC Name6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine
SMILESCCc1ccc2c(c1)c(OP(=O)(Oc1nc3ccccc3c3ccc(CC)cc13)C(F)F)nc1ccccc12
InChIInChI=1S/C31H25F2N2O3P/c1-3-19-13-15-21-23-9-5-7-11-27(23)34-29(25(21)17-19)37-39(36,31(32)33)38-30-26-18-20(4-2)14-16-22(26)24-10-6-8-12-28(24)35-30/h5-18,31H,3-4H2,1-2H3
InChIKeyVLYRGHQBGCLTEY-UHFFFAOYSA-N
XLogP9.09
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine?
The IUPAC name of 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine (CID 174767194) is 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine.
What is the SMILES notation for 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine?
The canonical SMILES for 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine is CCc1ccc2c(c1)c(OP(=O)(Oc1nc3ccccc3c3ccc(CC)cc13)C(F)F)nc1ccccc12.
What is the InChIKey of 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine?
The InChIKey is VLYRGHQBGCLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N2O3P/c1-3-19-13-15-21-23-9-5-7-11-27(23)34-29(25(21)17-19)37-39(36,31(32)33)38-30-26-18-20(4-2)14-16-22(26)24-10-6-8-12-28(24)35-30/h5-18,31H,3-4H2,1-2H3.
What are the key properties of 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine?
6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine has a molecular weight of 542.52 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoromethyl-(8-ethylphenanthridin-6-yl)oxyphosphoryl]oxy-8-ethylphenanthridine is sourced from PubChem (CID 174767194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).