12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole

C42H26N4 — CID 90324556

About 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole

12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 90324556) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 90324556
• Molecular Formula: C42H26N4
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.22
• IUPAC Name: 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4c32)cc1
• InChI: InChI=1S/C42H26N4/c1-2-10-30(11-3-1)45-37-14-6-4-12-32(37)34-23-24-35-33-13-5-7-15-38(33)46(42(35)41(34)45)31-21-18-27(19-22-31)36-25-20-29-17-16-28-9-8-26-43-39(28)40(29)44-36/h1-26H
• InChIKey: YVRKJBMNWNYSDF-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole (CID 90324556) is 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4c32)cc1.

What is the InChIKey of 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is YVRKJBMNWNYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-10-30(11-3-1)45-37-14-6-4-12-32(37)34-23-24-35-33-13-5-7-15-38(33)46(42(35)41(34)45)31-21-18-27(19-22-31)36-25-20-29-17-16-28-9-8-26-43-39(28)40(29)44-36/h1-26H.

What are the key properties of 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole?

12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 586.70 g/mol, XLogP of 10.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(1,10-phenanthrolin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 90324556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).