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

C26H35Br — CID 91135897

IUPAC4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1=Cc2ccccc2C1
InChIInChI=1S/C26H35Br/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/h4-5,8-9,13,16,19,21-25H,6-7,10-12,14-15H2,1-3H3
InChIKeyAONGMCGCPLURHH-UHFFFAOYSA-N
MW427.47 g/mol
LogP7.51
Rot. Bonds2

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

4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (PubChem CID 91135897) has the molecular formula C26H35Br and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
PubChem CID91135897
Molecular FormulaC26H35Br
Molecular Weight427.47 g/mol
Exact Mass426.19
IUPAC Name4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
SMILESCC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1=Cc2ccccc2C1
InChIInChI=1S/C26H35Br/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/h4-5,8-9,13,16,19,21-25H,6-7,10-12,14-15H2,1-3H3
InChIKeyAONGMCGCPLURHH-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 57.51
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-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene (CID 91135897) is 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is CC1CC2C(Br)C3CCCCC3CC2C1C(C)(C)C1=Cc2ccccc2C1.
What is the InChIKey of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is AONGMCGCPLURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Br/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/h4-5,8-9,13,16,19,21-25H,6-7,10-12,14-15H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(1H-inden-2-yl)propan-2-yl]-2-methyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 427.47 g/mol, XLogP of 7.51, 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-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 91135897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).