6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene

C26H23Br — CID 67040087

IUPAC6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3cc(Br)ccc3c2C)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C26H23Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,8,10-12,14-15,23H,7,9,13H2,1-2H3
InChIKeySGLVXSPKEOQXSY-UHFFFAOYSA-N
MW415.37 g/mol
LogP7.83
Rot. Bonds3

About 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene

6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene (PubChem CID 67040087) has the molecular formula C26H23Br and a molecular weight of 415.37 g/mol. Its IUPAC name is 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene
PubChem CID67040087
Molecular FormulaC26H23Br
Molecular Weight415.37 g/mol
Exact Mass414.10
IUPAC Name6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3cc(Br)ccc3c2C)C1CCC1=Cc2ccccc2C1
InChIInChI=1S/C26H23Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,8,10-12,14-15,23H,7,9,13H2,1-2H3
InChIKeySGLVXSPKEOQXSY-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene?
The IUPAC name of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene (CID 67040087) is 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene.
What is the SMILES notation for 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene?
The canonical SMILES for 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene is CC1=Cc2c(cc3cc(Br)ccc3c2C)C1CCC1=Cc2ccccc2C1.
What is the InChIKey of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene?
The InChIKey is SGLVXSPKEOQXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Br/c1-16-11-25-17(2)24-10-8-22(27)14-21(24)15-26(25)23(16)9-7-18-12-19-5-3-4-6-20(19)13-18/h3-6,8,10-12,14-15,23H,7,9,13H2,1-2H3.
What are the key properties of 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene?
6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene has a molecular weight of 415.37 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 6-bromo-3-[2-(1H-inden-2-yl)ethyl]-2,9-dimethyl-3H-cyclopenta[b]naphthalene is sourced from PubChem (CID 67040087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).