9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C43H26N4S — CID 170063839

About 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 170063839) has the molecular formula C43H26N4S and a molecular weight of 630.78 g/mol. Its IUPAC name is 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• PubChem CID: 170063839
• Molecular Formula: C43H26N4S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.19
• IUPAC Name: 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3nc4c5ccccc5sc4c4c5ccccc5n(-c5ccccc5)c34)cc2)cc1
• InChI: InChI=1S/C43H26N4S/c1-3-13-27(14-4-1)38-39(45-34-20-10-9-19-33(34)44-38)28-23-25-29(26-24-28)40-42-37(43-41(46-40)32-18-8-12-22-36(32)48-43)31-17-7-11-21-35(31)47(42)30-15-5-2-6-16-30/h1-26H
• InChIKey: KJOPNUGQCJRXFZ-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The IUPAC name of 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 170063839) is 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

What is the SMILES notation for 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The canonical SMILES for 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3nc4c5ccccc5sc4c4c5ccccc5n(-c5ccccc5)c34)cc2)cc1.

What is the InChIKey of 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

The InChIKey is KJOPNUGQCJRXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4S/c1-3-13-27(14-4-1)38-39(45-34-20-10-9-19-33(34)44-38)28-23-25-29(26-24-28)40-42-37(43-41(46-40)32-18-8-12-22-36(32)48-43)31-17-7-11-21-35(31)47(42)30-15-5-2-6-16-30/h1-26H.

What are the key properties of 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?

9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 630.78 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 170063839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).