2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene

C47H54 — CID 144660006

IUPAC2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene
SMILESCC.CC.CCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C22H20.C14H14.C7H8.2C2H6/c1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-5-3-2-4-6-7;2*1-2/h4-15H,3H2,1-2H3;3-10H,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyRNBFEBYXNWEBQT-UHFFFAOYSA-N
MW618.95 g/mol
LogP14.68
Rot. Bonds3

About 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene

2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene (PubChem CID 144660006) has the molecular formula C47H54 and a molecular weight of 618.95 g/mol. Its IUPAC name is 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene.

Molecular Properties

Compound Name2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene
PubChem CID144660006
Molecular FormulaC47H54
Molecular Weight618.95 g/mol
Exact Mass618.42
IUPAC Name2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene
SMILESCC.CC.CCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C22H20.C14H14.C7H8.2C2H6/c1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-5-3-2-4-6-7;2*1-2/h4-15H,3H2,1-2H3;3-10H,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyRNBFEBYXNWEBQT-UHFFFAOYSA-N
XLogP14.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.95
LogP ≤ 514.68
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-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene?
The IUPAC name of 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene (CID 144660006) is 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene.
What is the SMILES notation for 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene?
The canonical SMILES for 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene is CC.CC.CCC(C)c1ccc2c3ccccc3c3ccccc3c2c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccccc1.
What is the InChIKey of 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene?
The InChIKey is RNBFEBYXNWEBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20.C14H14.C7H8.2C2H6/c1-3-15(2)16-12-13-21-19-10-5-4-8-17(19)18-9-6-7-11-20(18)22(21)14-16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-7-5-3-2-4-6-7;2*1-2/h4-15H,3H2,1-2H3;3-10H,1-2H3;2-6H,1H3;2*1-2H3.
What are the key properties of 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene?
2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene has a molecular weight of 618.95 g/mol, XLogP of 14.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yltriphenylene;ethane;1-methyl-4-(4-methylphenyl)benzene;toluene is sourced from PubChem (CID 144660006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).