2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine

C29H23N3S — CID 142519305

IUPAC2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2sc3cccc(-c4nc(C5=CCC(C)C=C5)nc(-c5ccccc5)n4)c3c12
InChIInChI=1S/C29H23N3S/c1-18-14-16-21(17-15-18)28-30-27(20-9-4-3-5-10-20)31-29(32-28)22-11-7-13-24-26(22)25-19(2)8-6-12-23(25)33-24/h3-14,16-18H,15H2,1-2H3
InChIKeyLHVWYVMDIJYDNZ-UHFFFAOYSA-N
MW445.59 g/mol
LogP7.86
Rot. Bonds3

About 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine

2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 142519305) has the molecular formula C29H23N3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID142519305
Molecular FormulaC29H23N3S
Molecular Weight445.59 g/mol
Exact Mass445.16
IUPAC Name2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2sc3cccc(-c4nc(C5=CCC(C)C=C5)nc(-c5ccccc5)n4)c3c12
InChIInChI=1S/C29H23N3S/c1-18-14-16-21(17-15-18)28-30-27(20-9-4-3-5-10-20)31-29(32-28)22-11-7-13-24-26(22)25-19(2)8-6-12-23(25)33-24/h3-14,16-18H,15H2,1-2H3
InChIKeyLHVWYVMDIJYDNZ-UHFFFAOYSA-N
XLogP7.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 135247367
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
CID 134198841
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167008068
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2,4-diphenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946773
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287
2-dibenzothiophen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588371
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine (CID 142519305) is 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine is Cc1cccc2sc3cccc(-c4nc(C5=CCC(C)C=C5)nc(-c5ccccc5)n4)c3c12.
What is the InChIKey of 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is LHVWYVMDIJYDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3S/c1-18-14-16-21(17-15-18)28-30-27(20-9-4-3-5-10-20)31-29(32-28)22-11-7-13-24-26(22)25-19(2)8-6-12-23(25)33-24/h3-14,16-18H,15H2,1-2H3.
What are the key properties of 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 445.59 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 142519305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).