9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

C44H28N2 — CID 170927904

About 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene

9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (PubChem CID 170927904) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• PubChem CID: 170927904
• Molecular Formula: C44H28N2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.23
• IUPAC Name: 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
• SMILES: c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n(-c6ccc7ccccc7c6)c5ccc43)cc2)cc1
• InChI: InChI=1S/C44H28N2/c1-2-10-29(11-3-1)31-18-21-35(22-19-31)45-41-25-24-40-43(44(41)38-27-33-14-6-7-15-34(33)28-42(38)45)37-16-8-9-17-39(37)46(40)36-23-20-30-12-4-5-13-32(30)26-36/h1-28H
• InChIKey: JESGSUATQRYYKW-UHFFFAOYSA-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	584.72
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The IUPAC name of 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene (CID 170927904) is 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

The canonical SMILES for 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n(-c6ccc7ccccc7c6)c5ccc43)cc2)cc1.

What is the InChIKey of 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

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

What are the key properties of 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene?

9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene has a molecular weight of 584.72 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 9-naphthalen-2-yl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 170927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).