2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline

C29H36BrN — CID 91289958

IUPAC2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36BrN/c1-17-15-26-18(2)20-13-14-29(30)31-28(20)16-27(26)19(17)11-12-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,17-20,25-29,31H,11-16H2,1-2H3
InChIKeyOQUOYLAJXXJMAG-UHFFFAOYSA-N
MW478.52 g/mol
LogP7.60
Rot. Bonds3

About 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline

2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 91289958) has the molecular formula C29H36BrN and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.

Molecular Properties

Compound Name2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID91289958
Molecular FormulaC29H36BrN
Molecular Weight478.52 g/mol
Exact Mass477.20
IUPAC Name2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36BrN/c1-17-15-26-18(2)20-13-14-29(30)31-28(20)16-27(26)19(17)11-12-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,17-20,25-29,31H,11-16H2,1-2H3
InChIKeyOQUOYLAJXXJMAG-UHFFFAOYSA-N
XLogP7.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The IUPAC name of 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 91289958) is 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline.
What is the SMILES notation for 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The canonical SMILES for 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is CC1CC2C(C)C3CCC(Br)NC3CC2C1CCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The InChIKey is OQUOYLAJXXJMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN/c1-17-15-26-18(2)20-13-14-29(30)31-28(20)16-27(26)19(17)11-12-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,17-20,25-29,31H,11-16H2,1-2H3.
What are the key properties of 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline has a molecular weight of 478.52 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-[2-(9H-fluoren-9-yl)ethyl]-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline is sourced from PubChem (CID 91289958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).