2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde

C44H28N2O2 — CID 164890506

IUPAC2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde
SMILESO=Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C=O)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H28N2O2/c47-27-31-26-40(30-19-23-34(24-20-30)46-43-15-7-3-11-37(43)38-12-4-8-16-44(38)46)32(28-48)25-39(31)29-17-21-33(22-18-29)45-41-13-5-1-9-35(41)36-10-2-6-14-42(36)45/h1-28H
InChIKeyNMYQUJPHZWNUSX-UHFFFAOYSA-N
MW616.72 g/mol
LogP10.84
Rot. Bonds6

About 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde

2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde (PubChem CID 164890506) has the molecular formula C44H28N2O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde.

Molecular Properties

Compound Name2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde
PubChem CID164890506
Molecular FormulaC44H28N2O2
Molecular Weight616.72 g/mol
Exact Mass616.22
IUPAC Name2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde
SMILESO=Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C=O)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C44H28N2O2/c47-27-31-26-40(30-19-23-34(24-20-30)46-43-15-7-3-11-37(43)38-12-4-8-16-44(38)46)32(28-48)25-39(31)29-17-21-33(22-18-29)45-41-13-5-1-9-35(41)36-10-2-6-14-42(36)45/h1-28H
InChIKeyNMYQUJPHZWNUSX-UHFFFAOYSA-N
XLogP10.84
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 135323607
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;ethane
CID 143126318
3-carbazol-9-yl-9-[4-(2,4,5-triphenylphenyl)phenyl]carbazole
CID 152852425
4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]benzaldehyde
CID 24814953
5-(4-carbazol-9-ylphenyl)thiophene-2-carbaldehyde
CID 102137747
2-carbazol-9-yl-9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazole
CID 118335077
9-[4-[2-bis[2-(4-carbazol-9-ylphenyl)phenyl]phosphorylphenyl]phenyl]carbazole
CID 58251526
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
9-[4-[2-(4-carbazol-9-ylphenyl)-4-(2,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 58943802
2-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404973

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde?
The IUPAC name of 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde (CID 164890506) is 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde.
What is the SMILES notation for 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde?
The canonical SMILES for 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde is O=Cc1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(C=O)cc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde?
The InChIKey is NMYQUJPHZWNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O2/c47-27-31-26-40(30-19-23-34(24-20-30)46-43-15-7-3-11-37(43)38-12-4-8-16-44(38)46)32(28-48)25-39(31)29-17-21-33(22-18-29)45-41-13-5-1-9-35(41)36-10-2-6-14-42(36)45/h1-28H.
What are the key properties of 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde?
2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde has a molecular weight of 616.72 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-carbazol-9-ylphenyl)terephthalaldehyde is sourced from PubChem (CID 164890506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).