12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C45H28N4 — CID 154952318

About 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 154952318) has the molecular formula C45H28N4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 154952318
• Molecular Formula: C45H28N4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.23
• IUPAC Name: 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc4)c3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C45H28N4/c1-3-14-31(15-4-1)43-44(32-16-5-2-6-17-32)48-45-36(20-11-21-37(45)47-43)33-24-27-40(46-28-33)49-38-25-22-29-12-7-9-18-34(29)41(38)42-35-19-10-8-13-30(35)23-26-39(42)49/h1-28H
• InChIKey: OCRAKBBPMVGBQP-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 154952318) is 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc3cccc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc4)c3nc2-c2ccccc2)cc1.

What is the InChIKey of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is OCRAKBBPMVGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-3-14-31(15-4-1)43-44(32-16-5-2-6-17-32)48-45-36(20-11-21-37(45)47-43)33-24-27-40(46-28-33)49-38-25-22-29-12-7-9-18-34(29)41(38)42-35-19-10-8-13-30(35)23-26-39(42)49/h1-28H.

What are the key properties of 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 624.75 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 154952318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).