2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide

C69H46N4O2 — CID 166989590

About 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide

2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide (PubChem CID 166989590) has the molecular formula C69H46N4O2 and a molecular weight of 963.15 g/mol. Its IUPAC name is 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide.

Molecular Properties

• Compound Name: 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide
• PubChem CID: 166989590
• Molecular Formula: C69H46N4O2
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.36
• IUPAC Name: 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide
• SMILES: CN(C(=O)c1c(C=O)cccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C69H46N4O2/c1-70(68-56(46-22-7-3-8-23-46)40-49(45-20-5-2-6-21-45)41-57(68)47-24-9-4-10-25-47)69(75)67-48(44-74)26-19-35-66(67)73-64-38-36-50(71-60-31-15-11-27-52(60)53-28-12-16-32-61(53)71)42-58(64)59-43-51(37-39-65(59)73)72-62-33-17-13-29-54(62)55-30-14-18-34-63(55)72/h2-44H,1H3
• InChIKey: DWVMYSIFQOHSRK-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 52.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide?

The IUPAC name of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide (CID 166989590) is 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide.

What is the SMILES notation for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide?

The canonical SMILES for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide is CN(C(=O)c1c(C=O)cccc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2cc(-n3c4ccccc4c4ccccc43)ccc21)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide?

The InChIKey is DWVMYSIFQOHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46N4O2/c1-70(68-56(46-22-7-3-8-23-46)40-49(45-20-5-2-6-21-45)41-57(68)47-24-9-4-10-25-47)69(75)67-48(44-74)26-19-35-66(67)73-64-38-36-50(71-60-31-15-11-27-52(60)53-28-12-16-32-61(53)71)42-58(64)59-43-51(37-39-65(59)73)72-62-33-17-13-29-54(62)55-30-14-18-34-63(55)72/h2-44H,1H3.

What are the key properties of 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide?

2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide has a molecular weight of 963.15 g/mol, XLogP of 17.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-6-formyl-N-methyl-N-(2,4,6-triphenylphenyl)benzamide is sourced from PubChem (CID 166989590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).