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

C27H26 — CID 174658596

IUPAC7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
SMILESCC1(C)CCCc2c1ccc1c2ccc2c(Cc3ccccc3)cccc21
InChIInChI=1S/C27H26/c1-27(2)17-7-12-25-24-14-13-21-20(18-19-8-4-3-5-9-19)10-6-11-22(21)23(24)15-16-26(25)27/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3
InChIKeyNBLQLJZAZTVBBY-UHFFFAOYSA-N
MW350.51 g/mol
LogP7.20
Rot. Bonds2

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

7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene (PubChem CID 174658596) has the molecular formula C27H26 and a molecular weight of 350.51 g/mol. Its IUPAC name is 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene.

Molecular Properties

Compound Name7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
PubChem CID174658596
Molecular FormulaC27H26
Molecular Weight350.51 g/mol
Exact Mass350.20
IUPAC Name7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
SMILESCC1(C)CCCc2c1ccc1c2ccc2c(Cc3ccccc3)cccc21
InChIInChI=1S/C27H26/c1-27(2)17-7-12-25-24-14-13-21-20(18-19-8-4-3-5-9-19)10-6-11-22(21)23(24)15-16-26(25)27/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3
InChIKeyNBLQLJZAZTVBBY-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 57.20
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

1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
7-benzyl-2-ethyl-1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174658598
1-methyl-3,4-dihydro-2H-chrysen-1-ol
CID 174353306
3,4-dihydro-2H-chrysene-1,1-diamine
CID 174437347
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
(17R)-17-ethyl-6,17-dimethyl-15,16-dihydrocyclopenta[a]phenanthrene
CID 10956712
1,5-dibenzylnaphthalene;2,6-dibenzylnaphthalene
CID 123254467
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 173031980
6-bromo-4,4-dimethyl-2,3-dihydro-1H-chrysene
CID 174612552
1-methyl-5-[(4-methylphenyl)methyl]naphthalene
CID 18684384
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The IUPAC name of 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene (CID 174658596) is 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene.
What is the SMILES notation for 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The canonical SMILES for 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene is CC1(C)CCCc2c1ccc1c2ccc2c(Cc3ccccc3)cccc21.
What is the InChIKey of 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
The InChIKey is NBLQLJZAZTVBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26/c1-27(2)17-7-12-25-24-14-13-21-20(18-19-8-4-3-5-9-19)10-6-11-22(21)23(24)15-16-26(25)27/h3-6,8-11,13-16H,7,12,17-18H2,1-2H3.
What are the key properties of 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene?
7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene has a molecular weight of 350.51 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,1-dimethyl-3,4-dihydro-2H-chrysene is sourced from PubChem (CID 174658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).