2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane

C48H42S — CID 144803406

IUPAC2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
SMILESCCC.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)ccc1C
InChIInChI=1S/C26H20S.C19H14.C3H8/c1-17-7-3-4-8-21(17)23-15-19(12-11-18(23)2)20-13-14-26-24(16-20)22-9-5-6-10-25(22)27-26;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-3-2/h3-16H,1-2H3;2-12H,1H3;3H2,1-2H3
InChIKeyBVUHQECCBDIYRY-UHFFFAOYSA-N
MW650.93 g/mol
LogP14.88
Rot. Bonds2

About 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane

2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane (PubChem CID 144803406) has the molecular formula C48H42S and a molecular weight of 650.93 g/mol. Its IUPAC name is 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane.

Molecular Properties

Compound Name2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
PubChem CID144803406
Molecular FormulaC48H42S
Molecular Weight650.93 g/mol
Exact Mass650.30
IUPAC Name2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane
SMILESCCC.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)ccc1C
InChIInChI=1S/C26H20S.C19H14.C3H8/c1-17-7-3-4-8-21(17)23-15-19(12-11-18(23)2)20-13-14-26-24(16-20)22-9-5-6-10-25(22)27-26;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-3-2/h3-16H,1-2H3;2-12H,1H3;3H2,1-2H3
InChIKeyBVUHQECCBDIYRY-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.93
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane?
The IUPAC name of 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane (CID 144803406) is 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane.
What is the SMILES notation for 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane?
The canonical SMILES for 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane is CCC.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccccc1-c1cc(-c2ccc3sc4ccccc4c3c2)ccc1C.
What is the InChIKey of 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane?
The InChIKey is BVUHQECCBDIYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20S.C19H14.C3H8/c1-17-7-3-4-8-21(17)23-15-19(12-11-18(23)2)20-13-14-26-24(16-20)22-9-5-6-10-25(22)27-26;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-3-2/h3-16H,1-2H3;2-12H,1H3;3H2,1-2H3.
What are the key properties of 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane?
2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane has a molecular weight of 650.93 g/mol, XLogP of 14.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(2-methylphenyl)phenyl]dibenzothiophene;2-methyltriphenylene;propane is sourced from PubChem (CID 144803406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).