1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene

C53H54S — CID 144705081

IUPAC1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene
SMILESCC.CSc1ccc(-c2c(C)ccc(-c3c(C)ccc4ccccc34)c2C)c(C)c1-c1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C37H32S.2C7H8.C2H6/c1-23-15-19-32(36-24(2)14-16-28-11-8-9-13-33(28)36)25(3)35(23)31-20-21-34(38-5)37(26(31)4)30-18-17-27-10-6-7-12-29(27)22-30;2*1-7-5-3-2-4-6-7;1-2/h6-22H,1-5H3;2*2-6H,1H3;1-2H3
InChIKeyKGCLUEMVSWJHLP-UHFFFAOYSA-N
MW723.08 g/mol
LogP15.97
Rot. Bonds4

About 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene

1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene (PubChem CID 144705081) has the molecular formula C53H54S and a molecular weight of 723.08 g/mol. Its IUPAC name is 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene.

Molecular Properties

Compound Name1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene
PubChem CID144705081
Molecular FormulaC53H54S
Molecular Weight723.08 g/mol
Exact Mass722.39
IUPAC Name1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene
SMILESCC.CSc1ccc(-c2c(C)ccc(-c3c(C)ccc4ccccc34)c2C)c(C)c1-c1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C37H32S.2C7H8.C2H6/c1-23-15-19-32(36-24(2)14-16-28-11-8-9-13-33(28)36)25(3)35(23)31-20-21-34(38-5)37(26(31)4)30-18-17-27-10-6-7-12-29(27)22-30;2*1-7-5-3-2-4-6-7;1-2/h6-22H,1-5H3;2*2-6H,1H3;1-2H3
InChIKeyKGCLUEMVSWJHLP-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.08
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene 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

ethane;9-[4-(3-methylphenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 157325912
2-naphthalen-2-yl-1-(2-naphthalen-2-ylnaphthalen-1-yl)naphthalene
CID 10744186
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
2-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-9,9-diphenylfluorene
CID 144920292
9-(4-naphthalen-2-ylnaphthalen-1-yl)-10-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 123218552
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
2-methyl-1-[2-methyl-3-(2-methyl-5-naphthalen-1-yl-3-naphthalen-2-ylphenyl)naphthalen-1-yl]-3-(2-methyl-5-naphthalen-1-yl-3-naphthalen-2-ylphenyl)naphthalene
CID 123228379
2-[3,5-bis[9-(2-methylnaphthalen-1-yl)-1,10-phenanthrolin-2-yl]phenyl]-9-(2-methylnaphthalen-1-yl)-1,10-phenanthroline;2-[3,5-bis(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
CID 158538042
9-ethyl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 159616187
1-(2-methylnaphthalen-1-yl)-2-phenylnaphthalene
CID 11739441
2-methyl-1-(2-phenylphenyl)naphthalene
CID 102027516
9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
CID 168786920

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene?
The IUPAC name of 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene (CID 144705081) is 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene.
What is the SMILES notation for 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene?
The canonical SMILES for 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene is CC.CSc1ccc(-c2c(C)ccc(-c3c(C)ccc4ccccc34)c2C)c(C)c1-c1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene?
The InChIKey is KGCLUEMVSWJHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32S.2C7H8.C2H6/c1-23-15-19-32(36-24(2)14-16-28-11-8-9-13-33(28)36)25(3)35(23)31-20-21-34(38-5)37(26(31)4)30-18-17-27-10-6-7-12-29(27)22-30;2*1-7-5-3-2-4-6-7;1-2/h6-22H,1-5H3;2*2-6H,1H3;1-2H3.
What are the key properties of 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene?
1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene has a molecular weight of 723.08 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-3-(2-methyl-4-methylsulfanyl-3-naphthalen-2-ylphenyl)phenyl]-2-methylnaphthalene;ethane;toluene is sourced from PubChem (CID 144705081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).