11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole

C48H29N7 — CID 90249971

About 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole

11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole (PubChem CID 90249971) has the molecular formula C48H29N7 and a molecular weight of 703.81 g/mol. Its IUPAC name is 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
• PubChem CID: 90249971
• Molecular Formula: C48H29N7
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.25
• IUPAC Name: 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole
• SMILES: c1cncc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cccnc6)cn5)c5ccccc5c3n4-c3cc4cccnc4c4ncccc34)nc2)c1
• InChI: InChI=1S/C48H29N7/c1-2-11-37-36(10-1)39(43-17-14-35(29-54-43)33-9-4-20-50-27-33)25-41-40-23-30(42-16-13-34(28-53-42)32-8-3-19-49-26-32)15-18-44(40)55(48(37)41)45-24-31-7-5-21-51-46(31)47-38(45)12-6-22-52-47/h1-29H
• InChIKey: OPEYOJDDCGELDM-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?

The IUPAC name of 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole (CID 90249971) is 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole.

What is the SMILES notation for 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?

The canonical SMILES for 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole is c1cncc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6cccnc6)cn5)c5ccccc5c3n4-c3cc4cccnc4c4ncccc34)nc2)c1.

What is the InChIKey of 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?

The InChIKey is OPEYOJDDCGELDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N7/c1-2-11-37-36(10-1)39(43-17-14-35(29-54-43)33-9-4-20-50-27-33)25-41-40-23-30(42-16-13-34(28-53-42)32-8-3-19-49-26-32)15-18-44(40)55(48(37)41)45-24-31-7-5-21-51-46(31)47-38(45)12-6-22-52-47/h1-29H.

What are the key properties of 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole?

11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole has a molecular weight of 703.81 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,10-phenanthrolin-5-yl)-5,8-bis(5-pyridin-3-yl-2-pyridinyl)benzo[a]carbazole is sourced from PubChem (CID 90249971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).