3-bromo-9-hexylcarbazole

C18H20BrN — CID 71354044

IUPAC3-bromo-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyHYUCKXZMLJFXSS-UHFFFAOYSA-N
MW330.27 g/mol
LogP6.14
Rot. Bonds5

About 3-bromo-9-hexylcarbazole

3-bromo-9-hexylcarbazole (PubChem CID 71354044) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-bromo-9-hexylcarbazole.

Molecular Properties

Compound Name3-bromo-9-hexylcarbazole
PubChem CID71354044
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name3-bromo-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyHYUCKXZMLJFXSS-UHFFFAOYSA-N
XLogP6.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-hexylcarbazole?
The IUPAC name of 3-bromo-9-hexylcarbazole (CID 71354044) is 3-bromo-9-hexylcarbazole.
What is the SMILES notation for 3-bromo-9-hexylcarbazole?
The canonical SMILES for 3-bromo-9-hexylcarbazole is CCCCCCn1c2ccccc2c2cc(Br)ccc21.
What is the InChIKey of 3-bromo-9-hexylcarbazole?
The InChIKey is HYUCKXZMLJFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-2-3-4-7-12-20-17-9-6-5-8-15(17)16-13-14(19)10-11-18(16)20/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of 3-bromo-9-hexylcarbazole?
3-bromo-9-hexylcarbazole has a molecular weight of 330.27 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-hexylcarbazole is sourced from PubChem (CID 71354044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).