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

C53H30N2 — CID 123937352

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

3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123937352) has the molecular formula C53H30N2 and a molecular weight of 694.84 g/mol. Its IUPAC name is 3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123937352
• Molecular Formula: C53H30N2
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.24
• IUPAC Name: 3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: [C-]#[N+]c1cc2ccc3cc(-c4ccc5cc(-c6cc7ccc8cc(-c9ccccc9)cc9ccc(c6)c7c89)ccc5c4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C53H30N2/c1-54-46-29-42-21-20-41-28-45(30-48-52(41)53(42)49(31-46)55(48)47-10-6-3-7-11-47)36-15-13-33-22-35(14-12-34(33)23-36)44-26-39-18-16-37-24-43(32-8-4-2-5-9-32)25-38-17-19-40(27-44)51(39)50(37)38/h2-31H
• InChIKey: UOZHNXYANUIZGL-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123937352) is 3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1cc2ccc3cc(-c4ccc5cc(-c6cc7ccc8cc(-c9ccccc9)cc9ccc(c6)c7c89)ccc5c4)cc4c3c2c(c1)n4-c1ccccc1.

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

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

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

3-isocyano-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-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-15-phenyl-10-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123937352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).