4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline

C92H80F12N4 — CID 139204531

IUPAC4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline
SMILESCc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12
InChIInChI=1S/4C23H20F3N/c4*1-15-6-5-7-19-17(14-20(23(24,25)26)27-21(15)19)11-8-16-9-12-18(13-10-16)22(2,3)4/h4*5-7,9-10,12-14H,1-4H3
InChIKeyKNTBAZYJDYPKOE-UHFFFAOYSA-N
MW1469.66 g/mol
LogP25.04
Rot. Bonds

About 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline

4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline (PubChem CID 139204531) has the molecular formula C92H80F12N4 and a molecular weight of 1469.66 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline
PubChem CID139204531
Molecular FormulaC92H80F12N4
Molecular Weight1469.66 g/mol
Exact Mass1468.62
IUPAC Name4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline
SMILESCc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12
InChIInChI=1S/4C23H20F3N/c4*1-15-6-5-7-19-17(14-20(23(24,25)26)27-21(15)19)11-8-16-9-12-18(13-10-16)22(2,3)4/h4*5-7,9-10,12-14H,1-4H3
InChIKeyKNTBAZYJDYPKOE-UHFFFAOYSA-N
XLogP25.04
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.66
LogP ≤ 525.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,8-Tris(4-methylphenyl)-2-(trifluoromethyl)quinoline
CID 145950387
3,6-Di-tert-butyl-9-mesityl-10-phenylacridinium Tetrafluoroborate
CID 131801538
Copper(1+), bis(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-N1,N10)-
CID 461589
4,4'-Bis(2-quinolyl)biphenyl
CID 5049773
[4-Phenylneocuproine]2 Cu+
CID 461588
6,15-Dimethyltribenzo-(c,f,j)naphtho(1,2,3,4-lmn)(2,7)phenanthroline
CID 192549
11,12-Diethyl-20,20-difluoro-10-phenyl-2-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene
CID 71725638
4,7-Bis(3,5-bis(trifluoromethyl)phenyl)-2,9-dimethyl-1,10-phenanthroline
CID 132595321
2-(4-Fluorophenyl)-4-p-tolyl-5,6-dihydrobenzo[j][1,7]phenanthroline
CID 134689885
22-(Trifluoromethyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 134841399
12,25-Ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene
CID 134961149
3,6-Ditert-butyl-9-(4-fluoro-2,6-dimethylphenyl)-10-phenylacridin-10-ium
CID 138970804

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline (CID 139204531) is 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline is Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.Cc1cccc2c(C#Cc3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)nc12.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline?
The InChIKey is KNTBAZYJDYPKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H20F3N/c4*1-15-6-5-7-19-17(14-20(23(24,25)26)27-21(15)19)11-8-16-9-12-18(13-10-16)22(2,3)4/h4*5-7,9-10,12-14H,1-4H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline?
4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline has a molecular weight of 1469.66 g/mol, XLogP of 25.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)ethynyl]-8-methyl-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 139204531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).