9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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

C46H27N3S — CID 129149755

About 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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

9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 129149755) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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: 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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: 129149755
• Molecular Formula: C46H27N3S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)cc32)cc1
• InChI: InChI=1S/C46H27N3S/c1-2-13-29(14-3-1)45-46(48-38-20-10-9-19-37(38)47-45)49-39-24-22-28-12-4-5-15-31(28)43(39)44-34-18-7-6-16-32(34)35(27-40(44)49)30-23-25-42-36(26-30)33-17-8-11-21-41(33)50-42/h1-27H
• InChIKey: HZDYVEYQAAGDJO-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 129149755) is 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)cc32)cc1.

What is the InChIKey of 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 HZDYVEYQAAGDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-13-29(14-3-1)45-46(48-38-20-10-9-19-37(38)47-45)49-39-24-22-28-12-4-5-15-31(28)43(39)44-34-18-7-6-16-32(34)35(27-40(44)49)30-23-25-42-36(26-30)33-17-8-11-21-41(33)50-42/h1-27H.

What are the key properties of 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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?

9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-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 129149755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).