12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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

C156H87N9S6 — CID 163621495

About 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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

12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 163621495) has the molecular formula C156H87N9S6 and a molecular weight of 2279.88 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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: 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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: 163621495
• Molecular Formula: C156H87N9S6
• Molecular Weight: 2279.88 g/mol
• Exact Mass: 2277.54
• IUPAC Name: 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3cccc4c3sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1
• InChI: InChI=1S/3C52H29N3S2/c1-3-14-33-30(12-1)24-26-43-47(33)48-34-15-4-2-13-31(34)25-27-44(48)55(43)32-28-40-36-17-7-10-23-46(36)57-51(40)41(29-32)52-53-42-21-8-5-18-38(42)49(54-52)39-20-11-19-37-35-16-6-9-22-45(35)56-50(37)39;1-3-13-34-30(11-1)22-25-43-48(34)49-35-14-4-2-12-31(35)23-26-44(49)55(43)33-28-40-37-16-7-10-20-46(37)57-51(40)41(29-33)52-53-42-18-8-5-17-39(42)50(54-52)32-21-24-38-36-15-6-9-19-45(36)56-47(38)27-32;1-3-13-34-30(11-1)21-24-43-48(34)49-35-14-4-2-12-31(35)22-25-44(49)55(43)33-28-40-37-16-7-10-20-46(37)57-51(40)41(29-33)52-53-42-18-8-5-17-38(42)50(54-52)32-23-26-47-39(27-32)36-15-6-9-19-45(36)56-47/h3*1-29H
• InChIKey: HOMQXICPXUBJOG-UHFFFAOYSA-N
• XLogP: 45.31
• TPSA: 92.13 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2279.88
LogP ≤ 5	45.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 163621495) is 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2sc3ccccc3c2c1.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1cc(-c2nc(-c3cccc4c3sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1.

What is the InChIKey of 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 HOMQXICPXUBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C52H29N3S2/c1-3-14-33-30(12-1)24-26-43-47(33)48-34-15-4-2-13-31(34)25-27-44(48)55(43)32-28-40-36-17-7-10-23-46(36)57-51(40)41(29-32)52-53-42-21-8-5-18-38(42)49(54-52)39-20-11-19-37-35-16-6-9-22-45(35)56-50(37)39;1-3-13-34-30(11-1)22-25-43-48(34)49-35-14-4-2-12-31(35)23-26-44(49)55(43)33-28-40-37-16-7-10-20-46(37)57-51(40)41(29-33)52-53-42-18-8-5-17-39(42)50(54-52)32-21-24-38-36-15-6-9-19-45(36)56-47(38)27-32;1-3-13-34-30(11-1)21-24-43-48(34)49-35-14-4-2-12-31(35)22-25-44(49)55(43)33-28-40-37-16-7-10-20-46(37)57-51(40)41(29-33)52-53-42-18-8-5-17-38(42)50(54-52)32-23-26-47-39(27-32)36-15-6-9-19-45(36)56-47/h3*1-29H.

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

12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 2279.88 g/mol, XLogP of 45.31, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzothiophen-2-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)dibenzothiophen-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;12-[4-(4-dibenzothiophen-4-ylquinazolin-2-yl)dibenzothiophen-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 163621495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).