2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine

C42H31N3S — CID 170134390

IUPAC2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine
SMILESCc1ccccc1-c1c(C)cccc1-c1nc(-c2ccc3c4c(sc3c2)CCC=C4)nc(-c2cccc3c2Cc2ccccc2-3)n1
InChIInChI=1S/C42H31N3S/c1-25-11-3-5-14-29(25)39-26(2)12-9-19-35(39)42-44-40(28-21-22-33-32-16-7-8-20-37(32)46-38(33)24-28)43-41(45-42)34-18-10-17-31-30-15-6-4-13-27(30)23-36(31)34/h3-7,9-19,21-22,24H,8,20,23H2,1-2H3
InChIKeyPPSDNLLNAKHPER-UHFFFAOYSA-N
MW609.80 g/mol
LogP10.90
Rot. Bonds4

About 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine

2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine (PubChem CID 170134390) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine
PubChem CID170134390
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine
SMILESCc1ccccc1-c1c(C)cccc1-c1nc(-c2ccc3c4c(sc3c2)CCC=C4)nc(-c2cccc3c2Cc2ccccc2-3)n1
InChIInChI=1S/C42H31N3S/c1-25-11-3-5-14-29(25)39-26(2)12-9-19-35(39)42-44-40(28-21-22-33-32-16-7-8-20-37(32)46-38(33)24-28)43-41(45-42)34-18-10-17-31-30-15-6-4-13-27(30)23-36(31)34/h3-7,9-19,21-22,24H,8,20,23H2,1-2H3
InChIKeyPPSDNLLNAKHPER-UHFFFAOYSA-N
XLogP10.90
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(9H-fluoren-1-yl)-9-[3-[4-[3-methyl-2-(2-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 145016968
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
2-[2-[3-dibenzothiophen-3-yl-5-(6,7-dihydrodibenzothiophen-1-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170367880
2-(9H-fluoren-1-yl)-4-(4-fluorophenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 118545354
3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
CID 89016439
2-[4-[3-[[2-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylpyrimidin-5-yl]methyl]phenyl]-2-[5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-3-ethylphenyl]-4-phenyl-5H-indeno[1,2-d]pyrimidine
CID 163850927
2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 171399298
2-[3-(5,6-dihydronaphthalen-1-yl)-5-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 144734393
1-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-9H-fluorene
CID 145108730
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
CID 171590545
6-(9-naphthalen-2-ylchrysen-3-yl)-3,4-dihydrodibenzothiophene
CID 123548738

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine (CID 170134390) is 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine is Cc1ccccc1-c1c(C)cccc1-c1nc(-c2ccc3c4c(sc3c2)CCC=C4)nc(-c2cccc3c2Cc2ccccc2-3)n1.
What is the InChIKey of 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is PPSDNLLNAKHPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3S/c1-25-11-3-5-14-29(25)39-26(2)12-9-19-35(39)42-44-40(28-21-22-33-32-16-7-8-20-37(32)46-38(33)24-28)43-41(45-42)34-18-10-17-31-30-15-6-4-13-27(30)23-36(31)34/h3-7,9-19,21-22,24H,8,20,23H2,1-2H3.
What are the key properties of 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine?
2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 609.80 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydrodibenzothiophen-3-yl)-4-(9H-fluoren-1-yl)-6-[3-methyl-2-(2-methylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170134390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).