23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C42H25N3 — CID 158064084

About 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 158064084) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 158064084
• Molecular Formula: C42H25N3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.20
• IUPAC Name: 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc(-c2nc3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C42H25N3/c1-3-12-27(13-4-1)40-41(28-14-5-2-6-15-28)44-42-33(43-40)21-11-23-36(42)45-34-22-10-20-32-30-18-8-7-17-29(30)31-19-9-16-26-24-25-35(45)39(37(26)31)38(32)34/h1-25H
• InChIKey: VQOLZJKTRMJBMW-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 158064084) is 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2nc3cccc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)c3nc2-c2ccccc2)cc1.

What is the InChIKey of 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is VQOLZJKTRMJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-3-12-27(13-4-1)40-41(28-14-5-2-6-15-28)44-42-33(43-40)21-11-23-36(42)45-34-22-10-20-32-30-18-8-7-17-29(30)31-19-9-16-26-24-25-35(45)39(37(26)31)38(32)34/h1-25H.

What are the key properties of 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 571.68 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 158064084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).