12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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

C48H30N4 — CID 134222275

About 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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

12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 134222275) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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: 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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: 134222275
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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: c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)cc2)cc1
• InChI: InChI=1S/C48H30N4/c1-3-14-32(15-4-1)47-48(50-41-21-11-10-20-40(41)49-47)33-23-26-35(27-24-33)51-42-22-12-9-19-37(42)38-29-39-45(30-44(38)51)52(34-16-5-2-6-17-34)43-28-25-31-13-7-8-18-36(31)46(39)43/h1-30H
• InChIKey: LYQRAPHPRJENHU-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 134222275) is 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)cc2)cc1.

What is the InChIKey of 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 LYQRAPHPRJENHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-14-32(15-4-1)47-48(50-41-21-11-10-20-40(41)49-47)33-23-26-35(27-24-33)51-42-22-12-9-19-37(42)38-29-39-45(30-44(38)51)52(34-16-5-2-6-17-34)43-28-25-31-13-7-8-18-36(31)46(39)43/h1-30H.

What are the key properties of 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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?

12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 662.80 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-16-[4-(3-phenylquinoxalin-2-yl)phenyl]-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 134222275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).