16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C44H26N2O — CID 167380118

About 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 167380118) has the molecular formula C44H26N2O and a molecular weight of 608.77 g/mol. Its IUPAC name is 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 167380118
• Molecular Formula: C44H26N2O
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.27
• IUPAC Name: 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2c([2H])c([2H])c([2H])c3c2c([2H])c([2H])c2oc4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H26N2O/c1-2-12-28(13-3-1)45-38-23-21-27-11-4-5-14-29(27)43(38)35-25-34-30-15-6-8-18-36(30)46(39(34)26-40(35)45)37-19-10-17-32-31(37)22-24-42-44(32)33-16-7-9-20-41(33)47-42/h1-26H/i1D,2D,3D,10D,12D,13D,17D,19D,22D,24D
• InChIKey: TZFHEFWZBMNGKY-GUBPEQNMSA-N
• XLogP: 12.09
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 167380118) is 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is [2H]c1c([2H])c([2H])c(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2c([2H])c([2H])c([2H])c3c2c([2H])c([2H])c2oc4ccccc4c23)c([2H])c1[2H].

What is the InChIKey of 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is TZFHEFWZBMNGKY-GUBPEQNMSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-12-28(13-3-1)45-38-23-21-27-11-4-5-14-29(27)43(38)35-25-34-30-15-6-8-18-36(30)46(39(34)26-40(35)45)37-19-10-17-32-31(37)22-24-42-44(32)33-16-7-9-20-41(33)47-42/h1-26H/i1D,2D,3D,10D,12D,13D,17D,19D,22D,24D.

What are the key properties of 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 608.77 g/mol, XLogP of 12.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(1,2,3,5,6-pentadeuterionaphtho[2,1-b][1]benzofuran-4-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 167380118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).