4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline

C40H22F12N2 — CID 139204517

IUPAC4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline
SMILESCc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1.Cc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/2C20H11F6N/c2*1-12-5-7-13(8-6-12)9-10-14-11-17(20(24,25)26)27-18-15(14)3-2-4-16(18)19(21,22)23/h2*2-8,11H,1H3
InChIKeyVSGVHADCRAWZMF-UHFFFAOYSA-N
MW758.61 g/mol
LogP11.96
Rot. Bonds

About 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline

4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline (PubChem CID 139204517) has the molecular formula C40H22F12N2 and a molecular weight of 758.61 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline
PubChem CID139204517
Molecular FormulaC40H22F12N2
Molecular Weight758.61 g/mol
Exact Mass758.16
IUPAC Name4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline
SMILESCc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1.Cc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/2C20H11F6N/c2*1-12-5-7-13(8-6-12)9-10-14-11-17(20(24,25)26)27-18-15(14)3-2-4-16(18)19(21,22)23/h2*2-8,11H,1H3
InChIKeyVSGVHADCRAWZMF-UHFFFAOYSA-N
XLogP11.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.61
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benz(c)acridine
CID 9181
DIBENZ(a,h)ACRIDINE
CID 9183
Bathocuproine
CID 65149
7-Methylbenz(c)acridine
CID 76861
Dibenz(a,c)acridine
CID 9165
2,2'-Biquinoline
CID 8412
2-[(E)-2-(2-quinolyl)vinyl]quinoline
CID 6475238
7,10-Dimethylbenz(c)acridine
CID 16936
9-Phenylacridine
CID 69041
2,2'-Bi-4-lepidine
CID 2827924
2-Mesitylquinoline
CID 4193971
6,7-Dihydro-5,8-dimethyl-dibenzo(b,j)(1,10)phenanthroline
CID 165304

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline?
The IUPAC name of 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline (CID 139204517) is 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline?
The canonical SMILES for 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline is Cc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1.Cc1ccc(C#Cc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline?
The InChIKey is VSGVHADCRAWZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H11F6N/c2*1-12-5-7-13(8-6-12)9-10-14-11-17(20(24,25)26)27-18-15(14)3-2-4-16(18)19(21,22)23/h2*2-8,11H,1H3.
What are the key properties of 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline?
4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline has a molecular weight of 758.61 g/mol, XLogP of 11.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)ethynyl]-2,8-bis(trifluoromethyl)quinoline is sourced from PubChem (CID 139204517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).