2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine

C34H18F6N2 — CID 169448211

IUPAC2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine
SMILESFC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc4c3ncc3ccccc34)c2)c2ncc3ccccc3c2c1
InChIInChI=1S/C34H18F6N2/c35-33(36,37)23-13-27(31-29(15-23)25-10-3-1-6-21(25)17-41-31)19-8-5-9-20(12-19)28-14-24(34(38,39)40)16-30-26-11-4-2-7-22(26)18-42-32(28)30/h1-18H
InChIKeyLIXYQURTMIVZCT-UHFFFAOYSA-N
MW568.52 g/mol
LogP10.46
Rot. Bonds2

About 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine

2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine (PubChem CID 169448211) has the molecular formula C34H18F6N2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine
PubChem CID169448211
Molecular FormulaC34H18F6N2
Molecular Weight568.52 g/mol
Exact Mass568.14
IUPAC Name2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine
SMILESFC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc4c3ncc3ccccc34)c2)c2ncc3ccccc3c2c1
InChIInChI=1S/C34H18F6N2/c35-33(36,37)23-13-27(31-29(15-23)25-10-3-1-6-21(25)17-41-31)19-8-5-9-20(12-19)28-14-24(34(38,39)40)16-30-26-11-4-2-7-22(26)18-42-32(28)30/h1-18H
InChIKeyLIXYQURTMIVZCT-UHFFFAOYSA-N
XLogP10.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 620711
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CID 620696
Naphtho(2,1-f)quinoline
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Naphtho(2,1,8-def)quinoline
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4-[(E)-2-benzo[f]quinolin-1-ylvinyl]-N,N-dimethyl-aniline
CID 5904653
1-(1-Naphthylmethyl)quinolinium chloride
CID 103359
4,8-Dimethyl-3-phenylquinoline
CID 1239853
2-[(Z)-(1-allylquinolin-4(1H)-ylidene)methyl]-1-ethyl-6-methylquinolinium
CID 16188098
1-{3-[3-(4-Amino-1-quinoliniumylmethyl)phenyl]benzyl}-4-quinoliniumamine
CID 10770265
1-(4-fluoro-2-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351157
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine?
The IUPAC name of 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine (CID 169448211) is 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine.
What is the SMILES notation for 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine?
The canonical SMILES for 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine is FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc4c3ncc3ccccc34)c2)c2ncc3ccccc3c2c1.
What is the InChIKey of 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine?
The InChIKey is LIXYQURTMIVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F6N2/c35-33(36,37)23-13-27(31-29(15-23)25-10-3-1-6-21(25)17-41-31)19-8-5-9-20(12-19)28-14-24(34(38,39)40)16-30-26-11-4-2-7-22(26)18-42-32(28)30/h1-18H.
What are the key properties of 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine?
2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine has a molecular weight of 568.52 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenanthridin-4-yl]phenyl]phenanthridine is sourced from PubChem (CID 169448211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).