7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene

C29H30 — CID 174658598

IUPAC7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
SMILESCCC1CCc2c(ccc3c2ccc2c(Cc4ccccc4)cccc23)C1(C)C
InChIInChI=1S/C29H30/c1-4-22-13-14-27-26-16-15-23-21(19-20-9-6-5-7-10-20)11-8-12-24(23)25(26)17-18-28(27)29(22,2)3/h5-12,15-18,22H,4,13-14,19H2,1-3H3
InChIKeyXCPIKFUHGIOLRK-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.83
Rot. Bonds3

About 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene

7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene (PubChem CID 174658598) has the molecular formula C29H30 and a molecular weight of 378.56 g/mol. Its IUPAC name is 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene.

Molecular Properties

Compound Name7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
PubChem CID174658598
Molecular FormulaC29H30
Molecular Weight378.56 g/mol
Exact Mass378.23
IUPAC Name7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
SMILESCCC1CCc2c(ccc3c2ccc2c(Cc4ccccc4)cccc23)C1(C)C
InChIInChI=1S/C29H30/c1-4-22-13-14-27-26-16-15-23-21(19-20-9-6-5-7-10-20)11-8-12-24(23)25(26)17-18-28(27)29(22,2)3/h5-12,15-18,22H,4,13-14,19H2,1-3H3
InChIKeyXCPIKFUHGIOLRK-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.83
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

7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174658596
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
2-(5-bromo-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
CID 115057405
(2R,5R)-2-benzyl-5-ethylpyrrolidine
CID 11267979
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
1,5-dibenzylnaphthalene;2,6-dibenzylnaphthalene
CID 123254467
4-benzylnaphthalene-1,8-diamine
CID 19896349
7-benzyl-7,8,9,10-tetrahydrochrysen-1-ol
CID 174480338
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
1-methyl-3,4-dihydro-2H-chrysen-1-ol
CID 174353306
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The IUPAC name of 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene (CID 174658598) is 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene.
What is the SMILES notation for 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The canonical SMILES for 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene is CCC1CCc2c(ccc3c2ccc2c(Cc4ccccc4)cccc23)C1(C)C.
What is the InChIKey of 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The InChIKey is XCPIKFUHGIOLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30/c1-4-22-13-14-27-26-16-15-23-21(19-20-9-6-5-7-10-20)11-8-12-24(23)25(26)17-18-28(27)29(22,2)3/h5-12,15-18,22H,4,13-14,19H2,1-3H3.
What are the key properties of 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene has a molecular weight of 378.56 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene is sourced from PubChem (CID 174658598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).