4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde

C22H13Br2NO — CID 86079444

IUPAC4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde
SMILESO=Cc1ccc(C#CCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H13Br2NO/c23-17-7-9-21-19(12-17)20-13-18(24)8-10-22(20)25(21)11-1-2-15-3-5-16(14-26)6-4-15/h3-10,12-14H,11H2
InChIKeyABEVMMOMPUZFIV-UHFFFAOYSA-N
MW467.16 g/mol
LogP6.18
Rot. Bonds2

About 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde

4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde (PubChem CID 86079444) has the molecular formula C22H13Br2NO and a molecular weight of 467.16 g/mol. Its IUPAC name is 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde
PubChem CID86079444
Molecular FormulaC22H13Br2NO
Molecular Weight467.16 g/mol
Exact Mass464.94
IUPAC Name4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde
SMILESO=Cc1ccc(C#CCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H13Br2NO/c23-17-7-9-21-19(12-17)20-13-18(24)8-10-22(20)25(21)11-1-2-15-3-5-16(14-26)6-4-15/h3-10,12-14H,11H2
InChIKeyABEVMMOMPUZFIV-UHFFFAOYSA-N
XLogP6.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.16
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde?
The IUPAC name of 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde (CID 86079444) is 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde.
What is the SMILES notation for 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde?
The canonical SMILES for 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde is O=Cc1ccc(C#CCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde?
The InChIKey is ABEVMMOMPUZFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2NO/c23-17-7-9-21-19(12-17)20-13-18(24)8-10-22(20)25(21)11-1-2-15-3-5-16(14-26)6-4-15/h3-10,12-14H,11H2.
What are the key properties of 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde?
4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde has a molecular weight of 467.16 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,6-dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde is sourced from PubChem (CID 86079444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).