2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline

C35H34N4 — CID 142355939

IUPAC2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline
SMILESCC1=C(N(c2ccc(C3N(C)N=C(c4ccccc4)N3c3ccccc3)cc2)c2ccccc2C)C=CCC1
InChIInChI=1S/C35H34N4/c1-26-14-10-12-20-32(26)38(33-21-13-11-15-27(33)2)31-24-22-29(23-25-31)35-37(3)36-34(28-16-6-4-7-17-28)39(35)30-18-8-5-9-19-30/h4-10,12-14,16-25,35H,11,15H2,1-3H3
InChIKeyXIHRLLIFGHMRPO-UHFFFAOYSA-N
MW510.69 g/mol
LogP8.57
Rot. Bonds6

About 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline

2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline (PubChem CID 142355939) has the molecular formula C35H34N4 and a molecular weight of 510.69 g/mol. Its IUPAC name is 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline
PubChem CID142355939
Molecular FormulaC35H34N4
Molecular Weight510.69 g/mol
Exact Mass510.28
IUPAC Name2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline
SMILESCC1=C(N(c2ccc(C3N(C)N=C(c4ccccc4)N3c3ccccc3)cc2)c2ccccc2C)C=CCC1
InChIInChI=1S/C35H34N4/c1-26-14-10-12-20-32(26)38(33-21-13-11-15-27(33)2)31-24-22-29(23-25-31)35-37(3)36-34(28-16-6-4-7-17-28)39(35)30-18-8-5-9-19-30/h4-10,12-14,16-25,35H,11,15H2,1-3H3
InChIKeyXIHRLLIFGHMRPO-UHFFFAOYSA-N
XLogP8.57
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(N,2-dimethylanilino)phenyl]-[4-[methyl-(2-methylcyclohexa-1,5-dien-1-yl)amino]phenyl]methanone
CID 130193518
2-bromo-N-(2-bromocyclohexa-1,5-dien-1-yl)-N-phenylaniline
CID 145125936
N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
4-[3,5-dimethyl-4-[N-(2-methylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2,6-dimethyl-N-(2-methylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121322879
N-(2-methylphenyl)-N,5,6,8-tetraphenyl-11,12-dihydrotriphenylen-2-amine
CID 89083504
N-[4-[3-[4-(N-[3-methyl-2-[(Z)-prop-1-enyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-5,6-dihydronaphthalen-1-amine
CID 145093930
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
N-[4-(2-cyclohexa-1,5-dien-1-ylethenyl)phenyl]-2-methyl-N-phenylaniline;ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
CID 90777522
ethane;6-N-(2-fluorocyclohexa-1,5-dien-1-yl)-1-N-(2-fluorophenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 144777503
N-(2-methylphenyl)-N-phenyl-9-(3-phenylphenyl)carbazol-2-amine;12-methyl-5-phenyl-1,2,10,11-tetrahydroindolo[3,2-c]carbazole
CID 142356568
N-(4-fluorophenyl)-8,8,14,14-tetramethyl-N-(2-methylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,11,13(21),15(20),18-heptaen-5-amine
CID 70885516
N-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]phenyl]-2-methyl-N-phenylaniline
CID 143088757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline?
The IUPAC name of 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline (CID 142355939) is 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline.
What is the SMILES notation for 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline?
The canonical SMILES for 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline is CC1=C(N(c2ccc(C3N(C)N=C(c4ccccc4)N3c3ccccc3)cc2)c2ccccc2C)C=CCC1.
What is the InChIKey of 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline?
The InChIKey is XIHRLLIFGHMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4/c1-26-14-10-12-20-32(26)38(33-21-13-11-15-27(33)2)31-24-22-29(23-25-31)35-37(3)36-34(28-16-6-4-7-17-28)39(35)30-18-8-5-9-19-30/h4-10,12-14,16-25,35H,11,15H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline?
2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline has a molecular weight of 510.69 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)-N-[4-(2-methyl-4,5-diphenyl-3H-1,2,4-triazol-3-yl)phenyl]aniline is sourced from PubChem (CID 142355939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).