N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine

C50H36N4 — CID 144508239

About N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine

N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine (PubChem CID 144508239) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine
• PubChem CID: 144508239
• Molecular Formula: C50H36N4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.29
• IUPAC Name: N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine
• SMILES: C=Nc1ccccc1N1Cc2c(ccc3cccnc23)-c2cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)c3)ccc21
• InChI: InChI=1S/C50H36N4/c1-50(2)42-17-6-4-15-36(42)38-28-40-37-16-5-8-19-46(37)54(48(40)29-43(38)50)34-14-10-12-32(26-34)33-22-24-45-39(27-33)35-23-21-31-13-11-25-52-49(31)41(35)30-53(45)47-20-9-7-18-44(47)51-3/h4-29H,3,30H2,1-2H3
• InChIKey: QGGNQWWJFWFSOI-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine?

The IUPAC name of N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine (CID 144508239) is N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine.

What is the SMILES notation for N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine?

The canonical SMILES for N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine is C=Nc1ccccc1N1Cc2c(ccc3cccnc23)-c2cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)c3)ccc21.

What is the InChIKey of N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine?

The InChIKey is QGGNQWWJFWFSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-50(2)42-17-6-4-15-36(42)38-28-40-37-16-5-8-19-46(37)54(48(40)29-43(38)50)34-14-10-12-32(26-34)33-22-24-45-39(27-33)35-23-21-31-13-11-25-52-49(31)41(35)30-53(45)47-20-9-7-18-44(47)51-3/h4-29H,3,30H2,1-2H3.

What are the key properties of N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine?

N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine has a molecular weight of 692.87 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[9-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-5H-benzo[i][1,9]phenanthrolin-6-yl]phenyl]methanimine is sourced from PubChem (CID 144508239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).