9-(4-bromophenyl)-3,6-diethynylcarbazole

C22H12BrN — CID 25185238

IUPAC9-(4-bromophenyl)-3,6-diethynylcarbazole
SMILESC#Cc1ccc2c(c1)c1cc(C#C)ccc1n2-c1ccc(Br)cc1
InChIInChI=1S/C22H12BrN/c1-3-15-5-11-21-19(13-15)20-14-16(4-2)6-12-22(20)24(21)18-9-7-17(23)8-10-18/h1-2,5-14H
InChIKeyXYDWPJHSZURFJW-UHFFFAOYSA-N
MW370.25 g/mol
LogP5.51
Rot. Bonds1

About 9-(4-bromophenyl)-3,6-diethynylcarbazole

9-(4-bromophenyl)-3,6-diethynylcarbazole (PubChem CID 25185238) has the molecular formula C22H12BrN and a molecular weight of 370.25 g/mol. Its IUPAC name is 9-(4-bromophenyl)-3,6-diethynylcarbazole.

Molecular Properties

Compound Name9-(4-bromophenyl)-3,6-diethynylcarbazole
PubChem CID25185238
Molecular FormulaC22H12BrN
Molecular Weight370.25 g/mol
Exact Mass369.02
IUPAC Name9-(4-bromophenyl)-3,6-diethynylcarbazole
SMILESC#Cc1ccc2c(c1)c1cc(C#C)ccc1n2-c1ccc(Br)cc1
InChIInChI=1S/C22H12BrN/c1-3-15-5-11-21-19(13-15)20-14-16(4-2)6-12-22(20)24(21)18-9-7-17(23)8-10-18/h1-2,5-14H
InChIKeyXYDWPJHSZURFJW-UHFFFAOYSA-N
XLogP5.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.25
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-3,6-diethynylcarbazole?
The IUPAC name of 9-(4-bromophenyl)-3,6-diethynylcarbazole (CID 25185238) is 9-(4-bromophenyl)-3,6-diethynylcarbazole.
What is the SMILES notation for 9-(4-bromophenyl)-3,6-diethynylcarbazole?
The canonical SMILES for 9-(4-bromophenyl)-3,6-diethynylcarbazole is C#Cc1ccc2c(c1)c1cc(C#C)ccc1n2-c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-3,6-diethynylcarbazole?
The InChIKey is XYDWPJHSZURFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrN/c1-3-15-5-11-21-19(13-15)20-14-16(4-2)6-12-22(20)24(21)18-9-7-17(23)8-10-18/h1-2,5-14H.
What are the key properties of 9-(4-bromophenyl)-3,6-diethynylcarbazole?
9-(4-bromophenyl)-3,6-diethynylcarbazole has a molecular weight of 370.25 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-3,6-diethynylcarbazole is sourced from PubChem (CID 25185238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).