N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine

C45H32N6 — CID 166719024

About N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine

N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine (PubChem CID 166719024) has the molecular formula C45H32N6 and a molecular weight of 656.79 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine
• PubChem CID: 166719024
• Molecular Formula: C45H32N6
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.27
• IUPAC Name: N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine
• SMILES: C=N/C(=C\C=C/C)c1cc(-n2c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3c3ncccc32)cc(-c2ccccn2)n1
• InChI: InChI=1S/C45H32N6/c1-3-4-18-36(46-2)38-28-32(29-39(49-38)37-19-10-11-25-47-37)51-42-22-13-26-48-45(42)35-24-23-30(27-43(35)51)33-17-12-21-41-44(33)34-16-8-9-20-40(34)50(41)31-14-6-5-7-15-31/h3-29H,2H2,1H3/b4-3-,36-18-
• InChIKey: WTSBXZQWWWYEMW-AAOALMKPSA-N
• XLogP: 11.02
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine (CID 166719024) is N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine is C=N/C(=C\C=C/C)c1cc(-n2c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc3c3ncccc32)cc(-c2ccccn2)n1.

What is the InChIKey of N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine?

The InChIKey is WTSBXZQWWWYEMW-AAOALMKPSA-N. The full InChI is InChI=1S/C45H32N6/c1-3-4-18-36(46-2)38-28-32(29-39(49-38)37-19-10-11-25-47-37)51-42-22-13-26-48-45(42)35-24-23-30(27-43(35)51)33-17-12-21-41-44(33)34-16-8-9-20-40(34)50(41)31-14-6-5-7-15-31/h3-29H,2H2,1H3/b4-3-,36-18-.

What are the key properties of N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine?

N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine has a molecular weight of 656.79 g/mol, XLogP of 11.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3Z)-1-[4-[7-(9-phenylcarbazol-4-yl)pyrido[3,2-b]indol-5-yl]-6-pyridin-2-yl-2-pyridinyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 166719024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).