5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene

C26H34Br2 — CID 91246935

IUPAC5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C1CC(Br)C1CCCCC12
InChIInChI=1S/C26H34Br2/c1-15-12-22-20-6-3-4-7-21(20)26(28)14-23(22)18(15)11-10-17-16(2)13-24-19(17)8-5-9-25(24)27/h5,8-9,13,15,17-18,20-23,26H,3-4,6-7,10-12,14H2,1-2H3
InChIKeyZJZGNLPLYZMSPX-UHFFFAOYSA-N
MW506.37 g/mol
LogP8.59
Rot. Bonds3

About 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene

5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene (PubChem CID 91246935) has the molecular formula C26H34Br2 and a molecular weight of 506.37 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
PubChem CID91246935
Molecular FormulaC26H34Br2
Molecular Weight506.37 g/mol
Exact Mass504.10
IUPAC Name5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
SMILESCC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C1CC(Br)C1CCCCC12
InChIInChI=1S/C26H34Br2/c1-15-12-22-20-6-3-4-7-21(20)26(28)14-23(22)18(15)11-10-17-16(2)13-24-19(17)8-5-9-25(24)27/h5,8-9,13,15,17-18,20-23,26H,3-4,6-7,10-12,14H2,1-2H3
InChIKeyZJZGNLPLYZMSPX-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.37
LogP ≤ 58.59
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 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene (CID 91246935) is 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene is CC1=Cc2c(Br)cccc2C1CCC1C(C)CC2C1CC(Br)C1CCCCC12.
What is the InChIKey of 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is ZJZGNLPLYZMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2/c1-15-12-22-20-6-3-4-7-21(20)26(28)14-23(22)18(15)11-10-17-16(2)13-24-19(17)8-5-9-25(24)27/h5,8-9,13,15,17-18,20-23,26H,3-4,6-7,10-12,14H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene?
5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 506.37 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2-methyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 91246935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).