5-benzyl-7,12-dimethylbenzo[a]anthracene

C27H22 — CID 123883129

IUPAC5-benzyl-7,12-dimethylbenzo[a]anthracene
SMILESCc1c2ccccc2c(C)c2c1cc(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H22/c1-18-22-12-6-7-13-23(22)19(2)27-25-15-9-8-14-24(25)21(17-26(18)27)16-20-10-4-3-5-11-20/h3-15,17H,16H2,1-2H3
InChIKeyMIBLOQIMFSDMIE-UHFFFAOYSA-N
MW346.47 g/mol
LogP7.35
Rot. Bonds2

About 5-benzyl-7,12-dimethylbenzo[a]anthracene

5-benzyl-7,12-dimethylbenzo[a]anthracene (PubChem CID 123883129) has the molecular formula C27H22 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-benzyl-7,12-dimethylbenzo[a]anthracene.

Molecular Properties

Compound Name5-benzyl-7,12-dimethylbenzo[a]anthracene
PubChem CID123883129
Molecular FormulaC27H22
Molecular Weight346.47 g/mol
Exact Mass346.17
IUPAC Name5-benzyl-7,12-dimethylbenzo[a]anthracene
SMILESCc1c2ccccc2c(C)c2c1cc(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C27H22/c1-18-22-12-6-7-13-23(22)19(2)27-25-15-9-8-14-24(25)21(17-26(18)27)16-20-10-4-3-5-11-20/h3-15,17H,16H2,1-2H3
InChIKeyMIBLOQIMFSDMIE-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7,12-dimethylbenzo[a]anthracene?
The IUPAC name of 5-benzyl-7,12-dimethylbenzo[a]anthracene (CID 123883129) is 5-benzyl-7,12-dimethylbenzo[a]anthracene.
What is the SMILES notation for 5-benzyl-7,12-dimethylbenzo[a]anthracene?
The canonical SMILES for 5-benzyl-7,12-dimethylbenzo[a]anthracene is Cc1c2ccccc2c(C)c2c1cc(Cc1ccccc1)c1ccccc12.
What is the InChIKey of 5-benzyl-7,12-dimethylbenzo[a]anthracene?
The InChIKey is MIBLOQIMFSDMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22/c1-18-22-12-6-7-13-23(22)19(2)27-25-15-9-8-14-24(25)21(17-26(18)27)16-20-10-4-3-5-11-20/h3-15,17H,16H2,1-2H3.
What are the key properties of 5-benzyl-7,12-dimethylbenzo[a]anthracene?
5-benzyl-7,12-dimethylbenzo[a]anthracene has a molecular weight of 346.47 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7,12-dimethylbenzo[a]anthracene is sourced from PubChem (CID 123883129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).