4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde

C61H48N2O — CID 138706403

About 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde

4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde (PubChem CID 138706403) has the molecular formula C61H48N2O and a molecular weight of 825.07 g/mol. Its IUPAC name is 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde
• PubChem CID: 138706403
• Molecular Formula: C61H48N2O
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.38
• IUPAC Name: 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(CCCc5ccc(C=O)cc5)cc4)cc3)cc21
• InChI: InChI=1S/C61H48N2O/c1-61(2)57-17-8-6-15-53(57)54-37-36-52(40-58(54)61)62(49-32-25-46(26-33-49)45-13-4-3-5-14-45)50-34-27-47(28-35-50)48-29-38-60-56(39-48)55-16-7-9-18-59(55)63(60)51-30-23-43(24-31-51)12-10-11-42-19-21-44(41-64)22-20-42/h3-9,13-41H,10-12H2,1-2H3
• InChIKey: FCNIWULLWAGZSA-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde?

The IUPAC name of 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde (CID 138706403) is 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde.

What is the SMILES notation for 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde?

The canonical SMILES for 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(CCCc5ccc(C=O)cc5)cc4)cc3)cc21.

What is the InChIKey of 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde?

The InChIKey is FCNIWULLWAGZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2O/c1-61(2)57-17-8-6-15-53(57)54-37-36-52(40-58(54)61)62(49-32-25-46(26-33-49)45-13-4-3-5-14-45)50-34-27-47(28-35-50)48-29-38-60-56(39-48)55-16-7-9-18-59(55)63(60)51-30-23-43(24-31-51)12-10-11-42-19-21-44(41-64)22-20-42/h3-9,13-41H,10-12H2,1-2H3.

What are the key properties of 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde?

4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde has a molecular weight of 825.07 g/mol, XLogP of 15.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]propyl]benzaldehyde is sourced from PubChem (CID 138706403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).