1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene

C49H37ClF6 — CID 86341904

IUPAC1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2-c2cccc(C)c2)cc1
InChIInChI=1S/C49H37ClF6/c1-3-4-10-32-14-16-34(17-15-32)45-42(33-11-6-5-7-12-33)44(37-22-28-41(50)29-23-37)43(35-18-24-39(25-19-35)48(51,52)53)46(47(45)38-13-8-9-31(2)30-38)36-20-26-40(27-21-36)49(54,55)56/h5-9,11-30H,3-4,10H2,1-2H3
InChIKeyMLVVSXVYBBQMIV-UHFFFAOYSA-N
MW775.28 g/mol
LogP16.03
Rot. Bonds9

About 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene

1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene (PubChem CID 86341904) has the molecular formula C49H37ClF6 and a molecular weight of 775.28 g/mol. Its IUPAC name is 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene
PubChem CID86341904
Molecular FormulaC49H37ClF6
Molecular Weight775.28 g/mol
Exact Mass774.25
IUPAC Name1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2-c2cccc(C)c2)cc1
InChIInChI=1S/C49H37ClF6/c1-3-4-10-32-14-16-34(17-15-32)45-42(33-11-6-5-7-12-33)44(37-22-28-41(50)29-23-37)43(35-18-24-39(25-19-35)48(51,52)53)46(47(45)38-13-8-9-31(2)30-38)36-20-26-40(27-21-36)49(54,55)56/h5-9,11-30H,3-4,10H2,1-2H3
InChIKeyMLVVSXVYBBQMIV-UHFFFAOYSA-N
XLogP16.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.28
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4''-Chloro-2',2''-difluoro-4-pentyl-1,1':4',1''-terphenyl
CID 19975056
4-Butyl-4''-chloro-2',3-difluoro-1,1':4',1''-terphenyl
CID 23391144
4''-Chloro-2',3-difluoro-4-pentyl-1,1':4',1''-terphenyl
CID 23391191
4''-Chloro-2',3-difluoro-4-propyl-1,1':4',1''-terphenyl
CID 23391192
4-Chloro-2',2''-difluoro-4''-propyl-1,1':4',1''-terphenyl
CID 12010659
4-Chloro-2',2''-difluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 12010660
5,12-Bis(3,5-dimethylphenyl)-6,11-bis[4-(trifluoromethyl)phenyl]tetracene
CID 102444033
9-(4-Chlorophenyl)phenanthrene
CID 13928118
C21H17ClF2
CID 19975059
2-Chloro-9,10-diphenylanthracene
CID 632525
1,2,3,4,5,6-Hexakis[4-(trifluoromethyl)phenyl]benzene
CID 154016845
(4-Chlorophenyl)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-bis(naphthalen-2-ylmethyl)germane
CID 16753130

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene (CID 86341904) is 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene is CCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)c2-c2cccc(C)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is MLVVSXVYBBQMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37ClF6/c1-3-4-10-32-14-16-34(17-15-32)45-42(33-11-6-5-7-12-33)44(37-22-28-41(50)29-23-37)43(35-18-24-39(25-19-35)48(51,52)53)46(47(45)38-13-8-9-31(2)30-38)36-20-26-40(27-21-36)49(54,55)56/h5-9,11-30H,3-4,10H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene?
1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 775.28 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-5-(4-chlorophenyl)-2-(3-methylphenyl)-6-phenyl-3,4-bis[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 86341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).