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

C28H34BrN — CID 90768079

IUPAC2-bromo-8-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34BrN/c1-16-13-24-17(2)18-11-12-28(29)30-27(18)15-26(24)23(16)14-25-21-9-5-3-7-19(21)20-8-4-6-10-22(20)25/h3-10,16-18,23-28,30H,11-15H2,1-2H3
InChIKeyQFZOIUHFRRSGLJ-UHFFFAOYSA-N
MW464.49 g/mol
LogP7.21
Rot. Bonds2

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

2-bromo-8-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (PubChem CID 90768079) has the molecular formula C28H34BrN and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-bromo-8-(9H-fluoren-9-ylmethyl)-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-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
PubChem CID90768079
Molecular FormulaC28H34BrN
Molecular Weight464.49 g/mol
Exact Mass463.19
IUPAC Name2-bromo-8-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline
SMILESCC1CC2C(C)C3CCC(Br)NC3CC2C1CC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34BrN/c1-16-13-24-17(2)18-11-12-28(29)30-27(18)15-26(24)23(16)14-25-21-9-5-3-7-19(21)20-8-4-6-10-22(20)25/h3-10,16-18,23-28,30H,11-15H2,1-2H3
InChIKeyQFZOIUHFRRSGLJ-UHFFFAOYSA-N
XLogP7.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 57.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(9H-fluoren-9-ylmethyl)-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-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline (CID 90768079) is 2-bromo-8-(9H-fluoren-9-ylmethyl)-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-(9H-fluoren-9-ylmethyl)-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-(9H-fluoren-9-ylmethyl)-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)NC3CC2C1CC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-bromo-8-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
The InChIKey is QFZOIUHFRRSGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN/c1-16-13-24-17(2)18-11-12-28(29)30-27(18)15-26(24)23(16)14-25-21-9-5-3-7-19(21)20-8-4-6-10-22(20)25/h3-10,16-18,23-28,30H,11-15H2,1-2H3.
What are the key properties of 2-bromo-8-(9H-fluoren-9-ylmethyl)-5,7-dimethyl-2,3,4,4a,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[g]quinoline?
2-bromo-8-(9H-fluoren-9-ylmethyl)-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 464.49 g/mol, XLogP of 7.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(9H-fluoren-9-ylmethyl)-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 90768079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).