2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C31H26ClN3 — CID 174278425

IUPAC2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(Cl)CCc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C31H26ClN3/c1-22(32)12-13-23-14-16-24(17-15-23)25-18-20-28(21-19-25)31-34-29(26-8-4-2-5-9-26)33-30(35-31)27-10-6-3-7-11-27/h2-11,14-22H,12-13H2,1H3
InChIKeyJJNHQJWJKPRONZ-UHFFFAOYSA-N
MW476.02 g/mol
LogP8.10
Rot. Bonds7

About 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174278425) has the molecular formula C31H26ClN3 and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174278425
Molecular FormulaC31H26ClN3
Molecular Weight476.02 g/mol
Exact Mass475.18
IUPAC Name2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(Cl)CCc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C31H26ClN3/c1-22(32)12-13-23-14-16-24(17-15-23)25-18-20-28(21-19-25)31-34-29(26-8-4-2-5-9-26)33-30(35-31)27-10-6-3-7-11-27/h2-11,14-22H,12-13H2,1H3
InChIKeyJJNHQJWJKPRONZ-UHFFFAOYSA-N
XLogP8.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
N,4-dimethyl-1-(4-phenylphenyl)pentan-3-amine
CID 65455710
2-chloro-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 22476006
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
chloromethane;bis(2-[4-(2-phenylethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 161153571
N-[(2S)-4-(4-phenylphenyl)butan-2-yl]formamide
CID 163300543
2-[[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58299195
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1,2-dichloro-4-(3-chlorobutyl)benzene
CID 63461279
1-(3-bromohexyl)-4-phenylbenzene
CID 65456285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 174278425) is 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC(Cl)CCc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is JJNHQJWJKPRONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3/c1-22(32)12-13-23-14-16-24(17-15-23)25-18-20-28(21-19-25)31-34-29(26-8-4-2-5-9-26)33-30(35-31)27-10-6-3-7-11-27/h2-11,14-22H,12-13H2,1H3.
What are the key properties of 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 476.02 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorobutyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).