12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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

C144H86N10S2 — CID 158618141

About 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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

12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 158618141) has the molecular formula C144H86N10S2 and a molecular weight of 2020.48 g/mol. Its IUPAC name is 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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: 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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: 158618141
• Molecular Formula: C144H86N10S2
• Molecular Weight: 2020.48 g/mol
• Exact Mass: 2018.65
• IUPAC Name: 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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(-n2c3ccccc3c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)cc32)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc3ccccc3nc2-c2ccc3sc4ccccc4c3c2)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc3ccccc3nc2-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C52H32N4.2C46H27N3S/c1-2-14-37(15-3-1)55-45-21-11-8-18-41(45)42-29-24-36(32-48(42)55)52-51(53-43-19-9-10-20-44(43)54-52)35-22-27-38(28-23-35)56-46-30-25-33-12-4-6-16-39(33)49(46)50-40-17-7-5-13-34(40)26-31-47(50)56;1-3-12-32-28(10-1)22-26-39-42(32)43-33-13-4-2-11-29(33)23-27-40(43)49(39)31-24-20-30(21-25-31)44-45(48-38-18-7-6-17-37(38)47-44)36-16-9-15-35-34-14-5-8-19-41(34)50-46(35)36;1-3-11-33-28(9-1)19-24-39-43(33)44-34-12-4-2-10-29(34)20-25-40(44)49(39)32-22-17-30(18-23-32)45-46(48-38-15-7-6-14-37(38)47-45)31-21-26-42-36(27-31)35-13-5-8-16-41(35)50-42/h1-32H;2*1-27H
• InChIKey: HXQNDGPHWNLICL-UHFFFAOYSA-N
• XLogP: 38.93
• TPSA: 97.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.48
LogP ≤ 5	38.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 158618141) is 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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(-n2c3ccccc3c3ccc(-c4nc5ccccc5nc4-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)cc32)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc3ccccc3nc2-c2ccc3sc4ccccc4c3c2)cc1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc3ccccc3nc2-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 HXQNDGPHWNLICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4.2C46H27N3S/c1-2-14-37(15-3-1)55-45-21-11-8-18-41(45)42-29-24-36(32-48(42)55)52-51(53-43-19-9-10-20-44(43)54-52)35-22-27-38(28-23-35)56-46-30-25-33-12-4-6-16-39(33)49(46)50-40-17-7-5-13-34(40)26-31-47(50)56;1-3-12-32-28(10-1)22-26-39-42(32)43-33-13-4-2-11-29(33)23-27-40(43)49(39)31-24-20-30(21-25-31)44-45(48-38-18-7-6-17-37(38)47-44)36-16-9-15-35-34-14-5-8-19-41(34)50-46(35)36;1-3-11-33-28(9-1)19-24-39-43(33)44-34-12-4-2-10-29(34)20-25-40(44)49(39)32-22-17-30(18-23-32)45-46(48-38-15-7-6-14-37(38)47-45)31-21-26-42-36(27-31)35-13-5-8-16-41(35)50-42/h1-32H;2*1-27H.

What are the key properties of 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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?

12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 2020.48 g/mol, XLogP of 38.93, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3-dibenzothiophen-2-ylquinoxalin-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;12-[4-(3-dibenzothiophen-4-ylquinoxalin-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;12-[4-[3-(9-phenylcarbazol-2-yl)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 158618141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).