15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene

C43H25N5 — CID 139336881

About 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene

15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene (PubChem CID 139336881) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
• PubChem CID: 139336881
• Molecular Formula: C43H25N5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.21
• IUPAC Name: 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
• SMILES: c1ccc(-c2nc3c(ccc4ccccc43)nc2-n2c3cccc4c5ccccc5n5c(-c6ccccc6)nc6ccc2c(c43)c65)cc1
• InChI: InChI=1S/C43H25N5/c1-3-13-27(14-4-1)39-43(44-32-23-22-26-12-7-8-17-29(26)40(32)46-39)47-35-21-11-19-31-30-18-9-10-20-34(30)48-41-33(24-25-36(47)38(41)37(31)35)45-42(48)28-15-5-2-6-16-28/h1-25H
• InChIKey: PIKRYJKETAOOGW-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?

The IUPAC name of 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene (CID 139336881) is 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene.

What is the SMILES notation for 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?

The canonical SMILES for 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene is c1ccc(-c2nc3c(ccc4ccccc43)nc2-n2c3cccc4c5ccccc5n5c(-c6ccccc6)nc6ccc2c(c43)c65)cc1.

What is the InChIKey of 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?

The InChIKey is PIKRYJKETAOOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c1-3-13-27(14-4-1)39-43(44-32-23-22-26-12-7-8-17-29(26)40(32)46-39)47-35-21-11-19-31-30-18-9-10-20-34(30)48-41-33(24-25-36(47)38(41)37(31)35)45-42(48)28-15-5-2-6-16-28/h1-25H.

What are the key properties of 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene?

15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene has a molecular weight of 611.71 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-22-(2-phenylbenzo[f]quinoxalin-3-yl)-14,16,22-triazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene is sourced from PubChem (CID 139336881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).