2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

C46H33N3S — CID 167210740

IUPAC2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1C=CC=CC1c1cccc2c1sc1c(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc12
InChIInChI=1S/C46H33N3S/c1-30-15-11-12-22-37(30)39-24-14-26-41-40-25-13-23-38(42(40)50-43(39)41)35-27-34(31-16-5-2-6-17-31)28-36(29-35)46-48-44(32-18-7-3-8-19-32)47-45(49-46)33-20-9-4-10-21-33/h2-30,37H,1H3
InChIKeyGXVJVNAJMRUDOF-UHFFFAOYSA-N
MW659.86 g/mol
LogP12.42
Rot. Bonds6

About 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167210740) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167210740
Molecular FormulaC46H33N3S
Molecular Weight659.86 g/mol
Exact Mass659.24
IUPAC Name2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1C=CC=CC1c1cccc2c1sc1c(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc12
InChIInChI=1S/C46H33N3S/c1-30-15-11-12-22-37(30)39-24-14-26-41-40-25-13-23-38(42(40)50-43(39)41)35-27-34(31-16-5-2-6-17-31)28-36(29-35)46-48-44(32-18-7-3-8-19-32)47-45(49-46)33-20-9-4-10-21-33/h2-30,37H,1H3
InChIKeyGXVJVNAJMRUDOF-UHFFFAOYSA-N
XLogP12.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
2-dibenzofuran-3-yl-4-[4-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]naphthalen-1-yl]-6-naphthalen-1-yl-1,3,5-triazine
CID 166816832
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 139404339
9-phenyl-3-[4-phenyl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 164736771
2-[2,6-bis(4-phenylphenyl)dibenzothiophen-4-yl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 156574620
2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
2-(2-fluorophenyl)-4-phenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 177130492
2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397558

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 167210740) is 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is CC1C=CC=CC1c1cccc2c1sc1c(-c3cc(-c4ccccc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc12.
What is the InChIKey of 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GXVJVNAJMRUDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-30-15-11-12-22-37(30)39-24-14-26-41-40-25-13-23-38(42(40)50-43(39)41)35-27-34(31-16-5-2-6-17-31)28-36(29-35)46-48-44(32-18-7-3-8-19-32)47-45(49-46)33-20-9-4-10-21-33/h2-30,37H,1H3.
What are the key properties of 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 659.86 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(6-methylcyclohexa-2,4-dien-1-yl)dibenzothiophen-4-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167210740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).