2-(3-methylphenyl)triphenylene;2-methyltriphenylene

C44H32 — CID 160536482

IUPAC2-(3-methylphenyl)triphenylene;2-methyltriphenylene
SMILESCc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C25H18.C19H14/c1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13/h2-16H,1H3;2-12H,1H3
InChIKeyQWFMBBJUZRZJTJ-UHFFFAOYSA-N
MW560.74 g/mol
LogP12.58
Rot. Bonds1

About 2-(3-methylphenyl)triphenylene;2-methyltriphenylene

2-(3-methylphenyl)triphenylene;2-methyltriphenylene (PubChem CID 160536482) has the molecular formula C44H32 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-(3-methylphenyl)triphenylene;2-methyltriphenylene.

Molecular Properties

Compound Name2-(3-methylphenyl)triphenylene;2-methyltriphenylene
PubChem CID160536482
Molecular FormulaC44H32
Molecular Weight560.74 g/mol
Exact Mass560.25
IUPAC Name2-(3-methylphenyl)triphenylene;2-methyltriphenylene
SMILESCc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C25H18.C19H14/c1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13/h2-16H,1H3;2-12H,1H3
InChIKeyQWFMBBJUZRZJTJ-UHFFFAOYSA-N
XLogP12.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(3-methylphenyl)triphenylene
CID 90881937
2-(3,5-dimethylphenyl)-7-methyltriphenylene
CID 158973424
2,7-dimethyltriphenylene
CID 23261750
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
ethane;methane;2-(4-methylphenyl)triphenylene
CID 144703361
ethane;2-methyltriphenylene
CID 91569125
2,7-bis(3,5-diphenylphenyl)triphenylene;2-[3-[3,5-bis(3-methylphenyl)phenyl]phenyl]triphenylene;2-(3-tert-butyl-5-triphenylen-2-ylphenyl)triphenylene;2-[3-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 158945524
5-(4-methylphenyl)rubicene
CID 71421562
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
4-methyldibenzothiophene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(4-phenylphenyl)benzene;2-[3-(3-methylphenyl)phenyl]triphenylene;2-[3-(4-methylphenyl)phenyl]triphenylene;2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 159755832
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)triphenylene;2-methyltriphenylene?
The IUPAC name of 2-(3-methylphenyl)triphenylene;2-methyltriphenylene (CID 160536482) is 2-(3-methylphenyl)triphenylene;2-methyltriphenylene.
What is the SMILES notation for 2-(3-methylphenyl)triphenylene;2-methyltriphenylene?
The canonical SMILES for 2-(3-methylphenyl)triphenylene;2-methyltriphenylene is Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-(3-methylphenyl)triphenylene;2-methyltriphenylene?
The InChIKey is QWFMBBJUZRZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18.C19H14/c1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13/h2-16H,1H3;2-12H,1H3.
What are the key properties of 2-(3-methylphenyl)triphenylene;2-methyltriphenylene?
2-(3-methylphenyl)triphenylene;2-methyltriphenylene has a molecular weight of 560.74 g/mol, XLogP of 12.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)triphenylene;2-methyltriphenylene is sourced from PubChem (CID 160536482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).