4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde

C35H21NO — CID 46211216

IUPAC4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
SMILESO=Cc1ccc(-n2c3ccc(C#Cc4ccccc4)cc3c3cc(C#Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C35H21NO/c37-25-30-15-19-31(20-16-30)36-34-21-17-28(13-11-26-7-3-1-4-8-26)23-32(34)33-24-29(18-22-35(33)36)14-12-27-9-5-2-6-10-27/h1-10,15-25H
InChIKeyCSBFWQGNNASNPE-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.40
Rot. Bonds2

About 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde

4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde (PubChem CID 46211216) has the molecular formula C35H21NO and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
PubChem CID46211216
Molecular FormulaC35H21NO
Molecular Weight471.56 g/mol
Exact Mass471.16
IUPAC Name4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde
SMILESO=Cc1ccc(-n2c3ccc(C#Cc4ccccc4)cc3c3cc(C#Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C35H21NO/c37-25-30-15-19-31(20-16-30)36-34-21-17-28(13-11-26-7-3-1-4-8-26)23-32(34)33-24-29(18-22-35(33)36)14-12-27-9-5-2-6-10-27/h1-10,15-25H
InChIKeyCSBFWQGNNASNPE-UHFFFAOYSA-N
XLogP7.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.40
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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Related Compounds

9-phenyl-3-(2-phenylethynyl)carbazole
CID 162470888
4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]benzaldehyde
CID 24814953
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114
3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
CID 132541703
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[3,6-bis[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]benzaldehyde
CID 24808308
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
9-(4-ethoxyphenyl)carbazole-3-carbaldehyde
CID 140847862
4-[2-(4-azulen-2-ylphenyl)ethynyl]benzaldehyde
CID 53359467
9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
CID 101423276
9-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]-2,7-dimethylcarbazole
CID 58771348
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde?
The IUPAC name of 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde (CID 46211216) is 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde.
What is the SMILES notation for 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde?
The canonical SMILES for 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde is O=Cc1ccc(-n2c3ccc(C#Cc4ccccc4)cc3c3cc(C#Cc4ccccc4)ccc32)cc1.
What is the InChIKey of 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde?
The InChIKey is CSBFWQGNNASNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NO/c37-25-30-15-19-31(20-16-30)36-34-21-17-28(13-11-26-7-3-1-4-8-26)23-32(34)33-24-29(18-22-35(33)36)14-12-27-9-5-2-6-10-27/h1-10,15-25H.
What are the key properties of 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde?
4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde has a molecular weight of 471.56 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(2-phenylethynyl)carbazol-9-yl]benzaldehyde is sourced from PubChem (CID 46211216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).