4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene

C26H27Br — CID 87245839

IUPAC4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene
SMILESCC1=C(C(C)(C)C2=Cc3ccccc3C2)C2=CC3=C(CCCC3)C(Br)C2=C1
InChIInChI=1S/C26H27Br/c1-16-12-23-22(15-19-10-6-7-11-21(19)25(23)27)24(16)26(2,3)20-13-17-8-4-5-9-18(17)14-20/h4-5,8-9,12-13,15,25H,6-7,10-11,14H2,1-3H3
InChIKeyMYWLLPRQZCIDFT-UHFFFAOYSA-N
MW419.41 g/mol
LogP7.48
Rot. Bonds2

About 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene

4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene (PubChem CID 87245839) has the molecular formula C26H27Br and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene
PubChem CID87245839
Molecular FormulaC26H27Br
Molecular Weight419.41 g/mol
Exact Mass418.13
IUPAC Name4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene
SMILESCC1=C(C(C)(C)C2=Cc3ccccc3C2)C2=CC3=C(CCCC3)C(Br)C2=C1
InChIInChI=1S/C26H27Br/c1-16-12-23-22(15-19-10-6-7-11-21(19)25(23)27)24(16)26(2,3)20-13-17-8-4-5-9-18(17)14-20/h4-5,8-9,12-13,15,25H,6-7,10-11,14H2,1-3H3
InChIKeyMYWLLPRQZCIDFT-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 57.48
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-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene (CID 87245839) is 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene is CC1=C(C(C)(C)C2=Cc3ccccc3C2)C2=CC3=C(CCCC3)C(Br)C2=C1.
What is the InChIKey of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene?
The InChIKey is MYWLLPRQZCIDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br/c1-16-12-23-22(15-19-10-6-7-11-21(19)25(23)27)24(16)26(2,3)20-13-17-8-4-5-9-18(17)14-20/h4-5,8-9,12-13,15,25H,6-7,10-11,14H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene has a molecular weight of 419.41 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[b]naphthalene is sourced from PubChem (CID 87245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).