1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene

C89H76 — CID 161242482

IUPAC1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
SMILESCc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccccc2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/4C15H12.2C11H10.C7H8/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h4*2-10H,1H3;2*2-8H,1H3;2-6H,1H3
InChIKeyVAEUCNVIFMHUBP-UHFFFAOYSA-N
MW1145.59 g/mol
LogP25.50
Rot. Bonds

About 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene

1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene (PubChem CID 161242482) has the molecular formula C89H76 and a molecular weight of 1145.59 g/mol. Its IUPAC name is 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene.

Molecular Properties

Compound Name1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
PubChem CID161242482
Molecular FormulaC89H76
Molecular Weight1145.59 g/mol
Exact Mass1144.59
IUPAC Name1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
SMILESCc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccccc2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/4C15H12.2C11H10.C7H8/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h4*2-10H,1H3;2*2-8H,1H3;2-6H,1H3
InChIKeyVAEUCNVIFMHUBP-UHFFFAOYSA-N
XLogP25.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.59
LogP ≤ 525.50
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 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene?
The IUPAC name of 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene (CID 161242482) is 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene.
What is the SMILES notation for 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene?
The canonical SMILES for 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene is Cc1cc2ccccc2c2ccccc12.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccccc2c1.Cc1cccc2c1ccc1ccccc12.Cc1cccc2ccc3ccccc3c12.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene?
The InChIKey is VAEUCNVIFMHUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H12.2C11H10.C7H8/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h4*2-10H,1H3;2*2-8H,1H3;2-6H,1H3.
What are the key properties of 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene?
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene has a molecular weight of 1145.59 g/mol, XLogP of 25.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene is sourced from PubChem (CID 161242482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).