(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate

C24H14F3NO3S — CID 164672075

IUPAC(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H14F3NO3S/c25-24(26,27)32(29,30)31-21-14-13-15-7-1-2-8-16(15)22(21)23-19-11-4-3-9-17(19)18-10-5-6-12-20(18)28-23/h1-14H
InChIKeySFROJEQYPZTKSF-UHFFFAOYSA-N
MW453.44 g/mol
LogP6.44
Rot. Bonds3

About (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate

(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 164672075) has the molecular formula C24H14F3NO3S and a molecular weight of 453.44 g/mol. Its IUPAC name is (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID164672075
Molecular FormulaC24H14F3NO3S
Molecular Weight453.44 g/mol
Exact Mass453.06
IUPAC Name(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C24H14F3NO3S/c25-24(26,27)32(29,30)31-21-14-13-15-7-1-2-8-16(15)22(21)23-19-11-4-3-9-17(19)18-10-5-6-12-20(18)28-23/h1-14H
InChIKeySFROJEQYPZTKSF-UHFFFAOYSA-N
XLogP6.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 56.44
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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Related Compounds

12-Phenylbenzo[b]acridin-9-ol;hydrochloride
CID 137641590
4-Methyl-2-(4-phenylquinolin-2-yl)phenol
CID 2459772
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
[1-(2-Methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 15506457
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
(9-Ethyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 90973825
(9-Benzyl-10-methylacridin-10-ium-1-yl) trifluoromethanesulfonate
CID 91364465
Benzene;bis(4-(trifluoromethyl)-2-[2-[9-(2,4,6-trimethylphenyl)acridin-10-ium-10-yl]phenyl]phenolate)
CID 139148488
[1-(2-phenyl-1H-indol-3-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 164683403
1-(2-(2-phenylpropan-2-yl)-1H-indol-3-yl)naphthalen-2-yl trifluoromethanesulfonate
CID 165437824

Frequently Asked Questions

What is the IUPAC name of (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 164672075) is (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1nc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is SFROJEQYPZTKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO3S/c25-24(26,27)32(29,30)31-21-14-13-15-7-1-2-8-16(15)22(21)23-19-11-4-3-9-17(19)18-10-5-6-12-20(18)28-23/h1-14H.
What are the key properties of (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 453.44 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 164672075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).