15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline

C106H60N10S4 — CID 159657464

About 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline

15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline (PubChem CID 159657464) has the molecular formula C106H60N10S4 and a molecular weight of 1601.98 g/mol. Its IUPAC name is 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline.

Molecular Properties

• Compound Name: 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline
• PubChem CID: 159657464
• Molecular Formula: C106H60N10S4
• Molecular Weight: 1601.98 g/mol
• Exact Mass: 1600.39
• IUPAC Name: 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline
• SMILES: c1ccc(-c2nc(-c3cc4ccc5sc6ccccc6c5c4c4ccccc34)nc3ccccc23)cc1.c1ccc2c(-c3ccc4sc5ccccc5c4c3)nc(-c3nc4ccc5sc6ccccc6c5c4c4ccccc34)nc2c1.c1cncc(-c2ncc(-c3nc4ccc5sc6ccccc6c5c4c4ccccc34)c(-c3cccnc3)n2)c1
• InChI: InChI=1S/C39H21N3S2.C34H20N2S.C33H19N5S/c1-2-11-25-24(10-1)35-30(18-20-34-36(35)27-13-5-8-16-32(27)44-34)40-38(25)39-41-29-14-6-3-12-26(29)37(42-39)22-17-19-33-28(21-22)23-9-4-7-15-31(23)43-33;1-2-10-21(11-3-1)33-25-14-6-8-16-28(25)35-34(36-33)27-20-22-18-19-30-32(26-15-7-9-17-29(26)37-30)31(22)24-13-5-4-12-23(24)27;1-2-10-23-22(9-1)29-26(13-14-28-30(29)24-11-3-4-12-27(24)39-28)37-32(23)25-19-36-33(21-8-6-16-35-18-21)38-31(25)20-7-5-15-34-17-20/h1-21H;1-20H;1-19H
• InChIKey: MSIWRPDLLFBBCY-UHFFFAOYSA-N
• XLogP: 29.38
• TPSA: 128.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.98
LogP ≤ 5	29.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline?

The IUPAC name of 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline (CID 159657464) is 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline.

What is the SMILES notation for 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline?

The canonical SMILES for 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline is c1ccc(-c2nc(-c3cc4ccc5sc6ccccc6c5c4c4ccccc34)nc3ccccc23)cc1.c1ccc2c(-c3ccc4sc5ccccc5c4c3)nc(-c3nc4ccc5sc6ccccc6c5c4c4ccccc34)nc2c1.c1cncc(-c2ncc(-c3nc4ccc5sc6ccccc6c5c4c4ccccc34)c(-c3cccnc3)n2)c1.

What is the InChIKey of 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline?

The InChIKey is MSIWRPDLLFBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3S2.C34H20N2S.C33H19N5S/c1-2-11-25-24(10-1)35-30(18-20-34-36(35)27-13-5-8-16-32(27)44-34)40-38(25)39-41-29-14-6-3-12-26(29)37(42-39)22-17-19-33-28(21-22)23-9-4-7-15-31(23)43-33;1-2-10-21(11-3-1)33-25-14-6-8-16-28(25)35-34(36-33)27-20-22-18-19-30-32(26-15-7-9-17-29(26)37-30)31(22)24-13-5-4-12-23(24)27;1-2-10-23-22(9-1)29-26(13-14-28-30(29)24-11-3-4-12-27(24)39-28)37-32(23)25-19-36-33(21-8-6-16-35-18-21)38-31(25)20-7-5-15-34-17-20/h1-21H;1-20H;1-19H.

What are the key properties of 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline?

15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline has a molecular weight of 1601.98 g/mol, XLogP of 29.38, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-dibenzothiophen-2-ylquinazolin-2-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;15-(2,4-dipyridin-3-ylpyrimidin-5-yl)-9-thia-14-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;4-phenyl-2-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)quinazoline is sourced from PubChem (CID 159657464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).