11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene

C60H38N2O — CID 122659783

About 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene

11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene (PubChem CID 122659783) has the molecular formula C60H38N2O and a molecular weight of 808.01 g/mol. Its IUPAC name is 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene.

Molecular Properties

• Compound Name: 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene
• PubChem CID: 122659783
• Molecular Formula: C60H38N2O
• Molecular Weight: 808.01 g/mol
• Exact Mass: 807.33
• IUPAC Name: 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3ccccc3-c3ccccc3-c3ccc(-c4ccc5c(c4)N(c4cccc(-c6cccc7c6oc6ccccc67)c4)c4ccccc4-c4ccccc4-5)cc32)c([2H])c1[2H]
• InChI: InChI=1S/C60H38N2O/c1-2-17-42(18-3-1)61-55-29-11-8-24-49(55)45-20-4-6-22-47(45)51-34-32-39(37-57(51)61)40-33-35-52-48-23-7-5-21-46(48)50-25-9-12-30-56(50)62(58(52)38-40)43-19-14-16-41(36-43)44-27-15-28-54-53-26-10-13-31-59(53)63-60(44)54/h1-38H/i1D,2D,3D,17D,18D
• InChIKey: CZYVTAUESKVVKB-CXPJANBSSA-N
• XLogP: 17.15
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.01
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene?

The IUPAC name of 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene (CID 122659783) is 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene.

What is the SMILES notation for 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene?

The canonical SMILES for 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene is [2H]c1c([2H])c([2H])c(N2c3ccccc3-c3ccccc3-c3ccc(-c4ccc5c(c4)N(c4cccc(-c6cccc7c6oc6ccccc67)c4)c4ccccc4-c4ccccc4-5)cc32)c([2H])c1[2H].

What is the InChIKey of 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene?

The InChIKey is CZYVTAUESKVVKB-CXPJANBSSA-N. The full InChI is InChI=1S/C60H38N2O/c1-2-17-42(18-3-1)61-55-29-11-8-24-49(55)45-20-4-6-22-47(45)51-34-32-39(37-57(51)61)40-33-35-52-48-23-7-5-21-46(48)50-25-9-12-30-56(50)62(58(52)38-40)43-19-14-16-41(36-43)44-27-15-28-54-53-26-10-13-31-59(53)63-60(44)54/h1-38H/i1D,2D,3D,17D,18D.

What are the key properties of 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene?

11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene has a molecular weight of 808.01 g/mol, XLogP of 17.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[14-(3-dibenzofuran-4-ylphenyl)-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-(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-nonaene is sourced from PubChem (CID 122659783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).