3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C59H34N4 — CID 123237366

About 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123237366) has the molecular formula C59H34N4 and a molecular weight of 798.95 g/mol. Its IUPAC name is 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123237366
• Molecular Formula: C59H34N4
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.28
• IUPAC Name: 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: [C-]#[N+]c1cc2ccc3cc(-c4ccc(-c5cc6ccc7cc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc8ccc(c5)c6c78)cc4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C59H34N4/c1-60-50-33-43-22-21-42-29-47(34-54-58(42)59(43)55(35-50)63(54)51-9-3-2-4-10-51)37-15-13-36(14-16-37)44-25-38-17-19-40-27-45(28-41-20-18-39(26-44)56(38)57(40)41)46-30-48(52-11-5-7-23-61-52)32-49(31-46)53-12-6-8-24-62-53/h2-35H
• InChIKey: YEWOAXAFWXMGHQ-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123237366) is 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1cc2ccc3cc(-c4ccc(-c5cc6ccc7cc(-c8cc(-c9ccccn9)cc(-c9ccccn9)c8)cc8ccc(c5)c6c78)cc4)cc4c3c2c(c1)n4-c1ccccc1.

What is the InChIKey of 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is YEWOAXAFWXMGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4/c1-60-50-33-43-22-21-42-29-47(34-54-58(42)59(43)55(35-50)63(54)51-9-3-2-4-10-51)37-15-13-36(14-16-37)44-25-38-17-19-40-27-45(28-41-20-18-39(26-44)56(38)57(40)41)46-30-48(52-11-5-7-23-61-52)32-49(31-46)53-12-6-8-24-62-53/h2-35H.

What are the key properties of 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 798.95 g/mol, XLogP of 15.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123237366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).