N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine

C36H27N3 — CID 139538566

About N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine (PubChem CID 139538566) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine
• PubChem CID: 139538566
• Molecular Formula: C36H27N3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine
• SMILES: C=N/C=C(\C=C/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21
• InChI: InChI=1S/C36H27N3/c1-3-11-28(24-37-2)39-34-17-10-8-15-30(34)32-23-26(19-21-36(32)39)25-18-20-35-31(22-25)29-14-7-9-16-33(29)38(35)27-12-5-4-6-13-27/h3-24H,2H2,1H3/b11-3-,28-24+
• InChIKey: XTCBWTAKPHYOEL-HSXZXRISSA-N
• XLogP: 9.63
• TPSA: 22.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine (CID 139538566) is N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.

What is the InChIKey of N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine?

The InChIKey is XTCBWTAKPHYOEL-HSXZXRISSA-N. The full InChI is InChI=1S/C36H27N3/c1-3-11-28(24-37-2)39-34-17-10-8-15-30(34)32-23-26(19-21-36(32)39)25-18-20-35-31(22-25)29-14-7-9-16-33(29)38(35)27-12-5-4-6-13-27/h3-24H,2H2,1H3/b11-3-,28-24+.

What are the key properties of N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine?

N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine has a molecular weight of 501.63 g/mol, XLogP of 9.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 139538566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).