(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate

C28H16F3NO3S — CID 130316371

IUPAC(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c12)C(F)(F)F
InChIInChI=1S/C28H16F3NO3S/c29-28(30,31)36(33,34)35-24-11-5-8-18-14-15-22-26(25(18)24)21-9-3-4-10-23(21)32-27(22)20-13-12-17-6-1-2-7-19(17)16-20/h1-16H
InChIKeyZDCCJLFEMVNTLY-UHFFFAOYSA-N
MW503.50 g/mol
LogP7.59
Rot. Bonds3

About (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate

(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate (PubChem CID 130316371) has the molecular formula C28H16F3NO3S and a molecular weight of 503.50 g/mol. Its IUPAC name is (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate
PubChem CID130316371
Molecular FormulaC28H16F3NO3S
Molecular Weight503.50 g/mol
Exact Mass503.08
IUPAC Name(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2ccc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c12)C(F)(F)F
InChIInChI=1S/C28H16F3NO3S/c29-28(30,31)36(33,34)35-24-11-5-8-18-14-15-22-26(25(18)24)21-9-3-4-10-23(21)32-27(22)20-13-12-17-6-1-2-7-19(17)16-20/h1-16H
InChIKeyZDCCJLFEMVNTLY-UHFFFAOYSA-N
XLogP7.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate?
The IUPAC name of (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate (CID 130316371) is (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2ccc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c12)C(F)(F)F.
What is the InChIKey of (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate?
The InChIKey is ZDCCJLFEMVNTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F3NO3S/c29-28(30,31)36(33,34)35-24-11-5-8-18-14-15-22-26(25(18)24)21-9-3-4-10-23(21)32-27(22)20-13-12-17-6-1-2-7-19(17)16-20/h1-16H.
What are the key properties of (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate?
(6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate has a molecular weight of 503.50 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-naphthalen-2-ylbenzo[k]phenanthridin-12-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130316371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).