2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene

C56H50 — CID 161483265

IUPAC2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCc1cc2ccccc2c2ccccc12.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/3C15H12.C11H14/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-9-6-7-10-4-2-3-5-11(10)8-9/h3*2-10H,1H3;6-8H,2-5H2,1H3
InChIKeyWEQIXLQABABMFH-UHFFFAOYSA-N
MW723.02 g/mol
LogP15.78
Rot. Bonds

About 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene

2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 161483265) has the molecular formula C56H50 and a molecular weight of 723.02 g/mol. Its IUPAC name is 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID161483265
Molecular FormulaC56H50
Molecular Weight723.02 g/mol
Exact Mass722.39
IUPAC Name2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCc1cc2ccccc2c2ccccc12.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1
InChIInChI=1S/3C15H12.C11H14/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-9-6-7-10-4-2-3-5-11(10)8-9/h3*2-10H,1H3;6-8H,2-5H2,1H3
InChIKeyWEQIXLQABABMFH-UHFFFAOYSA-N
XLogP15.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.02
LogP ≤ 515.78
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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Frequently Asked Questions

What is the IUPAC name of 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene (CID 161483265) is 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene is Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(c1)CCCC2.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.
What is the InChIKey of 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WEQIXLQABABMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H12.C11H14/c1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-9-6-7-10-4-2-3-5-11(10)8-9/h3*2-10H,1H3;6-8H,2-5H2,1H3.
What are the key properties of 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene?
2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 723.02 g/mol, XLogP of 15.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 161483265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).