11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene

C80H56N2 — CID 146507739

About 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene

11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene (PubChem CID 146507739) has the molecular formula C80H56N2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene.

Molecular Properties

• Compound Name: 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
• PubChem CID: 146507739
• Molecular Formula: C80H56N2
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.44
• IUPAC Name: 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)N(c1ccc3ccc4c(N5c6cc(-c7ccccc7)ccc6-c6ccccc6-c6ccc(-c7c(C)cccc7C)cc65)ccc5ccc1c3c54)c1cc(-c3ccccc3)ccc1-c1ccccc1-2
• InChI: InChI=1S/C80H56N2/c1-49-17-15-18-50(2)77(49)59-33-39-67-63-27-13-11-25-61(63)65-37-31-57(53-21-7-5-8-22-53)45-73(65)81(75(67)47-59)71-43-35-55-30-42-70-72(44-36-56-29-41-69(71)79(55)80(56)70)82-74-46-58(54-23-9-6-10-24-54)32-38-66(74)62-26-12-14-28-64(62)68-40-34-60(48-76(68)82)78-51(3)19-16-20-52(78)4/h5-48H,1-4H3
• InChIKey: PYJDGPQAFQHDDD-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	22.72
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-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?

The IUPAC name of 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene (CID 146507739) is 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene.

What is the SMILES notation for 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?

The canonical SMILES for 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene is Cc1cccc(C)c1-c1ccc2c(c1)N(c1ccc3ccc4c(N5c6cc(-c7ccccc7)ccc6-c6ccccc6-c6ccc(-c7c(C)cccc7C)cc65)ccc5ccc1c3c54)c1cc(-c3ccccc3)ccc1-c1ccccc1-2.

What is the InChIKey of 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?

The InChIKey is PYJDGPQAFQHDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2/c1-49-17-15-18-50(2)77(49)59-33-39-67-63-27-13-11-25-61(63)65-37-31-57(53-21-7-5-8-22-53)45-73(65)81(75(67)47-59)71-43-35-55-30-42-70-72(44-36-56-29-41-69(71)79(55)80(56)70)82-74-46-58(54-23-9-6-10-24-54)32-38-66(74)62-26-12-14-28-64(62)68-40-34-60(48-76(68)82)78-51(3)19-16-20-52(78)4/h5-48H,1-4H3.

What are the key properties of 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene?

11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene has a molecular weight of 1045.34 g/mol, XLogP of 22.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene is sourced from PubChem (CID 146507739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).