1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene

C36H35N3 — CID 145110803

IUPAC1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene
SMILESCc1cccc(C2C=C(C3=NCN(C)C(c4ccc(-c5ccccc5)cc4)=N3)C=CC2)c1.Cc1ccccc1
InChIInChI=1S/C29H27N3.C7H8/c1-21-8-6-11-25(18-21)26-12-7-13-27(19-26)28-30-20-32(2)29(31-28)24-16-14-23(15-17-24)22-9-4-3-5-10-22;1-7-5-3-2-4-6-7/h3-11,13-19,26H,12,20H2,1-2H3;2-6H,1H3
InChIKeyYVTOOKLKOWDWLB-UHFFFAOYSA-N
MW509.70 g/mol
LogP8.38
Rot. Bonds4

About 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene

1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene (PubChem CID 145110803) has the molecular formula C36H35N3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene.

Molecular Properties

Compound Name1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene
PubChem CID145110803
Molecular FormulaC36H35N3
Molecular Weight509.70 g/mol
Exact Mass509.28
IUPAC Name1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene
SMILESCc1cccc(C2C=C(C3=NCN(C)C(c4ccc(-c5ccccc5)cc4)=N3)C=CC2)c1.Cc1ccccc1
InChIInChI=1S/C29H27N3.C7H8/c1-21-8-6-11-25(18-21)26-12-7-13-27(19-26)28-30-20-32(2)29(31-28)24-16-14-23(15-17-24)22-9-4-3-5-10-22;1-7-5-3-2-4-6-7/h3-11,13-19,26H,12,20H2,1-2H3;2-6H,1H3
InChIKeyYVTOOKLKOWDWLB-UHFFFAOYSA-N
XLogP8.38
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163689498
N-phenyl-N-(4-phenylphenyl)-4-[3-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-2,4-dien-1-yl]aniline
CID 134426748
7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)cyclohexa-1,5-dien-1-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 143905918
5-(3-methylphenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-one
CID 11198540
9-(3-methylphenyl)-1-[3-[9-(3-methylphenyl)carbazol-1-yl]cyclohexa-1,5-dien-1-yl]carbazole
CID 71164642
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 90754912
1-(2-carbazol-9-ylcarbazol-9-yl)-9-[3-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 170375920
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
9-[4-(3-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]carbazole
CID 163741253
2-dibenzofuran-4-yl-4-(3-phenylcyclohexa-1,5-dien-1-yl)-6-(7-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170129577
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene?
The IUPAC name of 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene (CID 145110803) is 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene.
What is the SMILES notation for 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene?
The canonical SMILES for 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene is Cc1cccc(C2C=C(C3=NCN(C)C(c4ccc(-c5ccccc5)cc4)=N3)C=CC2)c1.Cc1ccccc1.
What is the InChIKey of 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene?
The InChIKey is YVTOOKLKOWDWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3.C7H8/c1-21-8-6-11-25(18-21)26-12-7-13-27(19-26)28-30-20-32(2)29(31-28)24-16-14-23(15-17-24)22-9-4-3-5-10-22;1-7-5-3-2-4-6-7/h3-11,13-19,26H,12,20H2,1-2H3;2-6H,1H3.
What are the key properties of 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene?
1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene has a molecular weight of 509.70 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]-6-(4-phenylphenyl)-2H-1,3,5-triazine;toluene is sourced from PubChem (CID 145110803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).