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

C52H29N3S2 — CID 163621496

About 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-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 163621496) has the molecular formula C52H29N3S2 and a molecular weight of 759.96 g/mol. Its IUPAC name is 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-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: 163621496
• Molecular Formula: C52H29N3S2
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.18
• IUPAC Name: 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(-c3cccc4c3sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1
• InChI: InChI=1S/C52H29N3S2/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/h1-29H
• InChIKey: BKSCKIRVSQQAML-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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-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 163621496) is 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-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-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(-c3cccc4c3sc3ccccc34)c3ccccc3n2)c2sc3ccccc3c2c1.

What is the InChIKey of 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 BKSCKIRVSQQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S2/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/h1-29H.

What are the key properties of 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-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 759.96 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 163621496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).