16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C47H29N5 — CID 139322662

About 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 139322662) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 139322662
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6ccc7ccccc7c6n(-c6ccccn6)c5cc43)cc2)cc1
• InChI: InChI=1S/C47H29N5/c1-2-13-31(14-3-1)45-46(50-40-18-8-7-17-39(40)49-45)32-21-24-33(25-22-32)51-41-19-9-6-16-35(41)37-28-38-36-26-23-30-12-4-5-15-34(30)47(36)52(43(38)29-42(37)51)44-20-10-11-27-48-44/h1-29H
• InChIKey: PVXCAFALAVMSLL-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 139322662) is 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6ccc7ccccc7c6n(-c6ccccn6)c5cc43)cc2)cc1.

What is the InChIKey of 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is PVXCAFALAVMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-2-13-31(14-3-1)45-46(50-40-18-8-7-17-39(40)49-45)32-21-24-33(25-22-32)51-41-19-9-6-16-35(41)37-28-38-36-26-23-30-12-4-5-15-34(30)47(36)52(43(38)29-42(37)51)44-20-10-11-27-48-44/h1-29H.

What are the key properties of 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 663.78 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(3-phenylquinoxalin-2-yl)phenyl]-12-pyridin-2-yl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 139322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).