3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene

C84H68O2S2 — CID 158033812

IUPAC3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C19H16.2C13H10O.2C13H10S.C13H12/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-14H,1H3;4*2-8H,1H3;2-10H,1H3
InChIKeyFHMRBZRTVDPZER-UHFFFAOYSA-N
MW1173.60 g/mol
LogP25.51
Rot. Bonds3

About 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene

3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene (PubChem CID 158033812) has the molecular formula C84H68O2S2 and a molecular weight of 1173.60 g/mol. Its IUPAC name is 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene.

Molecular Properties

Compound Name3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
PubChem CID158033812
Molecular FormulaC84H68O2S2
Molecular Weight1173.60 g/mol
Exact Mass1172.47
IUPAC Name3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1ccccc1-c1ccccc1
InChIInChI=1S/C19H16.2C13H10O.2C13H10S.C13H12/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-14H,1H3;4*2-8H,1H3;2-10H,1H3
InChIKeyFHMRBZRTVDPZER-UHFFFAOYSA-N
XLogP25.51
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.60
LogP ≤ 525.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;toluene
CID 161062609
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
4-(2-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158111097
4-(2-methylphenyl)dibenzofuran;4-(3-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158800046
methyl-bis(2,4,6-trimethylphenyl)borane;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;[methyl(phenyl)phosphoryl]benzene;1,3,5-trimethyl-2-[methyl-(2,4,6-trimethylphenyl)phosphoryl]benzene
CID 159275379
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine;1-N-(4-methylphenyl)-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 158687855
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
1-(2-methylphenyl)dibenzofuran;bis(1-(3-methylphenyl)dibenzofuran);2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 159452197
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242

Frequently Asked Questions

What is the IUPAC name of 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene?
The IUPAC name of 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene (CID 158033812) is 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene.
What is the SMILES notation for 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene?
The canonical SMILES for 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene is Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1ccccc1-c1ccccc1.
What is the InChIKey of 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene?
The InChIKey is FHMRBZRTVDPZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.2C13H10O.2C13H10S.C13H12/c1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-14H,1H3;4*2-8H,1H3;2-10H,1H3.
What are the key properties of 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene?
3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene has a molecular weight of 1173.60 g/mol, XLogP of 25.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene is sourced from PubChem (CID 158033812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).