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

C53H30N2 — CID 123848515

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

3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123848515) has the molecular formula C53H30N2 and a molecular weight of 694.84 g/mol. Its IUPAC name is 3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123848515
• Molecular Formula: C53H30N2
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.24
• IUPAC Name: 3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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(-c8ccc9ccccc9c8)cc8ccc(c5)c6c78)cc4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C53H30N2/c1-54-46-29-42-22-21-41-28-45(30-48-52(41)53(42)49(31-46)55(48)47-9-3-2-4-10-47)34-13-11-33(12-14-34)43-24-37-17-19-39-26-44(27-40-20-18-38(25-43)50(37)51(39)40)36-16-15-32-7-5-6-8-35(32)23-36/h2-31H
• InChIKey: NHUKTULYMCOUOV-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 9.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123848515) is 3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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(-c8ccc9ccccc9c8)cc8ccc(c5)c6c78)cc4)cc4c3c2c(c1)n4-c1ccccc1.

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

The InChIKey is NHUKTULYMCOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2/c1-54-46-29-42-22-21-41-28-45(30-48-52(41)53(42)49(31-46)55(48)47-9-3-2-4-10-47)34-13-11-33(12-14-34)43-24-37-17-19-39-26-44(27-40-20-18-38(25-43)50(37)51(39)40)36-16-15-32-7-5-6-8-35(32)23-36/h2-31H.

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

3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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 694.84 g/mol, XLogP of 14.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-10-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-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 123848515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).