11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C53H36N2 — CID 129129395

About 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 129129395) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 129129395
• Molecular Formula: C53H36N2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.29
• IUPAC Name: 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: CC1(C)c2ccc3ccccc3c2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc21
• InChI: InChI=1S/C53H36N2/c1-53(2)47-29-27-33-14-6-7-21-40(33)48(47)49-50(34-15-4-3-5-16-34)54-52(55-51(49)53)39-20-13-19-37(31-39)35-17-12-18-36(30-35)38-26-28-45-43-24-9-8-22-41(43)42-23-10-11-25-44(42)46(45)32-38/h3-32H,1-2H3
• InChIKey: RZMHEOZNDSNBPQ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 129129395) is 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC1(C)c2ccc3ccccc3c2-c2c(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc21.

What is the InChIKey of 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is RZMHEOZNDSNBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)47-29-27-33-14-6-7-21-40(33)48(47)49-50(34-15-4-3-5-16-34)54-52(55-51(49)53)39-20-13-19-37(31-39)35-17-12-18-36(30-35)38-26-28-45-43-24-9-8-22-41(43)42-23-10-11-25-44(42)46(45)32-38/h3-32H,1-2H3.

What are the key properties of 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 129129395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).