4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C72H42N8 — CID 88554057

About 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 88554057) has the molecular formula C72H42N8 and a molecular weight of 1019.18 g/mol. Its IUPAC name is 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• PubChem CID: 88554057
• Molecular Formula: C72H42N8
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.35
• IUPAC Name: 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2ccc(-c3c(C#N)c(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1
• InChI: InChI=1S/C72H42N8/c73-41-59-65(55-35-33-53-57(45-19-7-1-8-20-45)39-63(47-23-11-3-12-24-47)77-69(53)71(55)79-67(59)49-27-15-5-16-28-49)61-37-31-51(43-75-61)52-32-38-62(76-44-52)66-56-36-34-54-58(46-21-9-2-10-22-46)40-64(48-25-13-4-14-26-48)78-70(54)72(56)80-68(60(66)42-74)50-29-17-6-18-30-50/h1-40,43-44H
• InChIKey: DYQHIWZFLKMGSE-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 124.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The IUPAC name of 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 88554057) is 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

What is the SMILES notation for 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The canonical SMILES for 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is N#Cc1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2ccc(-c3c(C#N)c(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1.

What is the InChIKey of 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The InChIKey is DYQHIWZFLKMGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N8/c73-41-59-65(55-35-33-53-57(45-19-7-1-8-20-45)39-63(47-23-11-3-12-24-47)77-69(53)71(55)79-67(59)49-27-15-5-16-28-49)61-37-31-51(43-75-61)52-32-38-62(76-44-52)66-56-36-34-54-58(46-21-9-2-10-22-46)40-64(48-25-13-4-14-26-48)78-70(54)72(56)80-68(60(66)42-74)50-29-17-6-18-30-50/h1-40,43-44H.

What are the key properties of 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 1019.18 g/mol, XLogP of 17.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-(3-cyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 88554057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).