3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene

C57H54S — CID 144810372

IUPAC3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene
SMILESCc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)sc1cc(-c3ccc(C)c(-c4ccccc4C)c3)ccc12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C27H22S.C16H16.2C7H8/c1-17-8-12-23-24-13-11-21(16-27(24)28-26(23)14-17)20-10-9-19(3)25(15-20)22-7-5-4-6-18(22)2;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;2*1-7-5-3-2-4-6-7/h4-16H,1-3H3;4-10H,1-3H3;2*2-6H,1H3
InChIKeyPXFOPUKPONCKPL-UHFFFAOYSA-N
MW771.13 g/mol
LogP16.61
Rot. Bonds2

About 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene

3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene (PubChem CID 144810372) has the molecular formula C57H54S and a molecular weight of 771.13 g/mol. Its IUPAC name is 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene.

Molecular Properties

Compound Name3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene
PubChem CID144810372
Molecular FormulaC57H54S
Molecular Weight771.13 g/mol
Exact Mass770.39
IUPAC Name3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene
SMILESCc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)sc1cc(-c3ccc(C)c(-c4ccccc4C)c3)ccc12.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C27H22S.C16H16.2C7H8/c1-17-8-12-23-24-13-11-21(16-27(24)28-26(23)14-17)20-10-9-19(3)25(15-20)22-7-5-4-6-18(22)2;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;2*1-7-5-3-2-4-6-7/h4-16H,1-3H3;4-10H,1-3H3;2*2-6H,1H3
InChIKeyPXFOPUKPONCKPL-UHFFFAOYSA-N
XLogP16.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.13
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
9,9-dimethyl-1-(2-methylphenyl)fluorene;9,9-dimethyl-1-(3-methylphenyl)fluorene;9,9-dimethyl-3-(2-methylphenyl)fluorene;9,9-dimethyl-3-(3-methylphenyl)fluorene;9,9-dimethyl-3-(4-methylphenyl)fluorene;3,9,9-trimethyl-4-phenylfluorene
CID 157253194
9,9-dimethyl-3-[3-[4-(4-methylphenyl)phenyl]phenyl]fluorene
CID 156827523
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
1-chloro-4-(4-phenylphenyl)benzene;3,9,9-trimethylfluorene
CID 156827027
2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
CID 144803406
2-dibenzothiophen-3-yl-N-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 168839739
2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
CID 154599946
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 170680805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene?
The IUPAC name of 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene (CID 144810372) is 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene.
What is the SMILES notation for 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene?
The canonical SMILES for 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene is Cc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)sc1cc(-c3ccc(C)c(-c4ccccc4C)c3)ccc12.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene?
The InChIKey is PXFOPUKPONCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22S.C16H16.2C7H8/c1-17-8-12-23-24-13-11-21(16-27(24)28-26(23)14-17)20-10-9-19(3)25(15-20)22-7-5-4-6-18(22)2;1-11-8-9-15-13(10-11)12-6-4-5-7-14(12)16(15,2)3;2*1-7-5-3-2-4-6-7/h4-16H,1-3H3;4-10H,1-3H3;2*2-6H,1H3.
What are the key properties of 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene?
3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene has a molecular weight of 771.13 g/mol, XLogP of 16.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;toluene;3,9,9-trimethylfluorene is sourced from PubChem (CID 144810372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).