12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C206H118N12OS5 — CID 163445365

About 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163445365) has the molecular formula C206H118N12OS5 and a molecular weight of 2937.63 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163445365
• Molecular Formula: C206H118N12OS5
• Molecular Weight: 2937.63 g/mol
• Exact Mass: 2934.82
• IUPAC Name: 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)nc4ccccc34)c2)cc1.c1ccc2c(c1)ccc1c3ccc4ccccc4c3n(-c3cc(-c4nc(-c5ccc6oc7ccccc7c6c5)c5ccccc5n4)c4sc5ccccc5c4c3)c21.c1ccc2c(c1)ccc1c3ccc4ccccc4c3n(-c3cc(-c4nc(-c5ccc6sc7ccccc7c6c5)c5ccccc5n4)c4sc5ccccc5c4c3)c21.c1ccc2cc(-c3nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)nc4ccccc34)ccc2c1
• InChI: InChI=1S/C52H29N3OS.C52H29N3S2.C52H31N3S.C50H29N3S/c1-3-13-34-30(11-1)21-24-38-39-25-22-31-12-2-4-14-35(31)50(39)55(49(34)38)33-28-42-37-16-7-10-20-47(37)57-51(42)43(29-33)52-53-44-18-8-5-17-40(44)48(54-52)32-23-26-46-41(27-32)36-15-6-9-19-45(36)56-46;1-3-13-34-30(11-1)21-24-38-39-25-22-31-12-2-4-14-35(31)50(39)55(49(34)38)33-28-42-37-16-7-10-20-46(37)57-51(42)43(29-33)52-53-44-18-8-5-17-40(44)48(54-52)32-23-26-47-41(27-32)36-15-6-9-19-45(36)56-47;1-2-13-32(14-3-1)35-17-12-18-36(29-35)49-41-22-8-10-23-45(41)53-52(54-49)44-31-37(30-43-40-21-9-11-24-47(40)56-51(43)44)55-46-28-26-33-15-4-6-19-38(33)48(46)42-27-25-34-16-5-7-20-39(34)50(42)55;1-2-14-33-27-34(22-21-30(33)11-1)47-39-18-7-9-19-43(39)51-50(52-47)42-29-35(28-41-38-17-8-10-20-45(38)54-49(41)42)53-44-26-24-31-12-3-5-15-36(31)46(44)40-25-23-32-13-4-6-16-37(32)48(40)53/h2*1-29H;1-31H;1-29H
• InChIKey: BCBDOUPKDCCDFI-UHFFFAOYSA-N
• XLogP: 58.03
• TPSA: 135.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2937.63
LogP ≤ 5	58.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163445365) is 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)nc4ccccc34)c2)cc1.c1ccc2c(c1)ccc1c3ccc4ccccc4c3n(-c3cc(-c4nc(-c5ccc6oc7ccccc7c6c5)c5ccccc5n4)c4sc5ccccc5c4c3)c21.c1ccc2c(c1)ccc1c3ccc4ccccc4c3n(-c3cc(-c4nc(-c5ccc6sc7ccccc7c6c5)c5ccccc5n4)c4sc5ccccc5c4c3)c21.c1ccc2cc(-c3nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)nc4ccccc34)ccc2c1.

What is the InChIKey of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is BCBDOUPKDCCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3OS.C52H29N3S2.C52H31N3S.C50H29N3S/c1-3-13-34-30(11-1)21-24-38-39-25-22-31-12-2-4-14-35(31)50(39)55(49(34)38)33-28-42-37-16-7-10-20-47(37)57-51(42)43(29-33)52-53-44-18-8-5-17-40(44)48(54-52)32-23-26-46-41(27-32)36-15-6-9-19-45(36)56-46;1-3-13-34-30(11-1)21-24-38-39-25-22-31-12-2-4-14-35(31)50(39)55(49(34)38)33-28-42-37-16-7-10-20-46(37)57-51(42)43(29-33)52-53-44-18-8-5-17-40(44)48(54-52)32-23-26-47-41(27-32)36-15-6-9-19-45(36)56-47;1-2-13-32(14-3-1)35-17-12-18-36(29-35)49-41-22-8-10-23-45(41)53-52(54-49)44-31-37(30-43-40-21-9-11-24-47(40)56-51(43)44)55-46-28-26-33-15-4-6-19-38(33)48(46)42-27-25-34-16-5-7-20-39(34)50(42)55;1-2-14-33-27-34(22-21-30(33)11-1)47-39-18-7-9-19-43(39)51-50(52-47)42-29-35(28-41-38-17-8-10-20-45(38)54-49(41)42)53-44-26-24-31-12-3-5-15-36(31)46(44)40-25-23-32-13-4-6-16-37(32)48(40)53/h2*1-29H;1-31H;1-29H.

What are the key properties of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2937.63 g/mol, XLogP of 58.03, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]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[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphthalen-2-ylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[4-(3-phenylphenyl)quinazolin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163445365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).