4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene

C29H23Br — CID 67040034

IUPAC4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene
SMILESCC1=C(CCC2c3ccccc3-c3ccccc32)C2=Cc3ccccc3C(Br)C2=C1
InChIInChI=1S/C29H23Br/c1-18-16-28-27(17-19-8-2-3-9-21(19)29(28)30)20(18)14-15-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h2-13,16-17,26,29H,14-15H2,1H3
InChIKeyPECUAACUGWYUOT-UHFFFAOYSA-N
MW451.41 g/mol
LogP8.37
Rot. Bonds3

About 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene

4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene (PubChem CID 67040034) has the molecular formula C29H23Br and a molecular weight of 451.41 g/mol. Its IUPAC name is 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene
PubChem CID67040034
Molecular FormulaC29H23Br
Molecular Weight451.41 g/mol
Exact Mass450.10
IUPAC Name4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene
SMILESCC1=C(CCC2c3ccccc3-c3ccccc32)C2=Cc3ccccc3C(Br)C2=C1
InChIInChI=1S/C29H23Br/c1-18-16-28-27(17-19-8-2-3-9-21(19)29(28)30)20(18)14-15-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h2-13,16-17,26,29H,14-15H2,1H3
InChIKeyPECUAACUGWYUOT-UHFFFAOYSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene (CID 67040034) is 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene is CC1=C(CCC2c3ccccc3-c3ccccc32)C2=Cc3ccccc3C(Br)C2=C1.
What is the InChIKey of 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene?
The InChIKey is PECUAACUGWYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br/c1-18-16-28-27(17-19-8-2-3-9-21(19)29(28)30)20(18)14-15-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h2-13,16-17,26,29H,14-15H2,1H3.
What are the key properties of 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene has a molecular weight of 451.41 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(9H-fluoren-9-yl)ethyl]-2-methyl-4H-cyclopenta[b]naphthalene is sourced from PubChem (CID 67040034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).