16-(4-naphthalen-1-ylphenyl)-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

C44H28N2 — CID 166022158

About 16-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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 166022158) has the molecular formula C44H28N2 and a molecular weight of 589.75 g/mol. Its IUPAC name is 16-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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: 166022158
• Molecular Formula: C44H28N2
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.26
• IUPAC Name: 16-(4-naphthalen-1-ylphenyl)-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-c2ccc(-c3cccc4ccccc34)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C44H28N2/c1-2-14-32(15-3-1)46-41-26-23-30-12-5-7-17-36(30)44(41)39-27-38-37-18-8-9-20-40(37)45(42(38)28-43(39)46)33-24-21-31(22-25-33)35-19-10-13-29-11-4-6-16-34(29)35/h1-28H/i1D,2D,3D,14D,15D
• InChIKey: IWMAGPNIYRWGTM-IRYSBDQPSA-N
• XLogP: 11.85
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 16-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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 166022158) is 16-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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-c2ccc(-c3cccc4ccccc34)cc2)c([2H])c1[2H].

What is the InChIKey of 16-(4-naphthalen-1-ylphenyl)-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 IWMAGPNIYRWGTM-IRYSBDQPSA-N. The full InChI is InChI=1S/C44H28N2/c1-2-14-32(15-3-1)46-41-26-23-30-12-5-7-17-36(30)44(41)39-27-38-37-18-8-9-20-40(37)45(42(38)28-43(39)46)33-24-21-31(22-25-33)35-19-10-13-29-11-4-6-16-34(29)35/h1-28H/i1D,2D,3D,14D,15D.

What are the key properties of 16-(4-naphthalen-1-ylphenyl)-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-(4-naphthalen-1-ylphenyl)-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 589.75 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-naphthalen-1-ylphenyl)-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 166022158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).