9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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

C64H39N3S — CID 129149748

About 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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 129149748) has the molecular formula C64H39N3S and a molecular weight of 882.10 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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: 129149748
• Molecular Formula: C64H39N3S
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.29
• IUPAC Name: 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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(-c2cccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)cc65)cc4)cc3)c2)cc1
• InChI: InChI=1S/C64H39N3S/c1-2-13-40(14-3-1)45-16-12-17-46(37-45)41-25-27-43(28-26-41)63-64(66-56-23-10-9-22-55(56)65-63)44-29-33-48(34-30-44)67-57-35-31-42-15-4-5-18-49(42)61(57)62-52-21-7-6-19-50(52)53(39-58(62)67)47-32-36-60-54(38-47)51-20-8-11-24-59(51)68-60/h1-39H
• InChIKey: KTYZDIQOAOVFAG-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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 129149748) is 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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(-c2cccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)cc65)cc4)cc3)c2)cc1.

What is the InChIKey of 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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 KTYZDIQOAOVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3S/c1-2-13-40(14-3-1)45-16-12-17-46(37-45)41-25-27-43(28-26-41)63-64(66-56-23-10-9-22-55(56)65-63)44-29-33-48(34-30-44)67-57-35-31-42-15-4-5-18-49(42)61(57)62-52-21-7-6-19-50(52)53(39-58(62)67)47-32-36-60-54(38-47)51-20-8-11-24-59(51)68-60/h1-39H.

What are the key properties of 9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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 882.10 g/mol, XLogP of 17.74, 6 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-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-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 129149748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).