11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C54H36N2 — CID 122659788

About 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 122659788) has the molecular formula C54H36N2 and a molecular weight of 717.93 g/mol. Its IUPAC name is 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

• Compound Name: 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• PubChem CID: 122659788
• Molecular Formula: C54H36N2
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.32
• IUPAC Name: 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3ccccc3-c3ccccc3-c3ccc(-c4ccc5c(c4)N(c4ccc(-c6ccccc6)cc4)c4ccccc4-c4ccccc4-5)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C54H36N2/c1-3-15-37(16-4-1)38-27-31-42(32-28-38)56-52-26-14-12-24-48(52)44-20-8-10-22-46(44)50-34-30-40(36-54(50)56)39-29-33-49-45-21-9-7-19-43(45)47-23-11-13-25-51(47)55(53(49)35-39)41-17-5-2-6-18-41/h1-36H/i2D,5D,6D,17D,18D
• InChIKey: VGVGZVVYIWCFMY-SBDUQGSVSA-N
• XLogP: 15.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The IUPAC name of 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 122659788) is 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

What is the SMILES notation for 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The canonical SMILES for 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is [2H]c1c([2H])c([2H])c(N2c3ccccc3-c3ccccc3-c3ccc(-c4ccc5c(c4)N(c4ccc(-c6ccccc6)cc4)c4ccccc4-c4ccccc4-5)cc32)c([2H])c1[2H].

What is the InChIKey of 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The InChIKey is VGVGZVVYIWCFMY-SBDUQGSVSA-N. The full InChI is InChI=1S/C54H36N2/c1-3-15-37(16-4-1)38-27-31-42(32-28-38)56-52-26-14-12-24-48(52)44-20-8-10-22-46(44)50-34-30-40(36-54(50)56)39-29-33-49-45-21-9-7-19-43(45)47-23-11-13-25-51(47)55(53(49)35-39)41-17-5-2-6-18-41/h1-36H/i2D,5D,6D,17D,18D.

What are the key properties of 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 717.93 g/mol, XLogP of 15.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 122659788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).