12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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

C100H58N6OS — CID 162128569

About 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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 162128569) has the molecular formula C100H58N6OS and a molecular weight of 1391.67 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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: 162128569
• Molecular Formula: C100H58N6OS
• Molecular Weight: 1391.67 g/mol
• Exact Mass: 1390.44
• IUPAC Name: 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)c3ccccc3n2)c2ccccc12.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2ccccc12
• InChI: InChI=1S/C50H29N3O.C50H29N3S/c2*1-3-13-33-30(11-1)21-25-43-47(33)48-34-14-4-2-12-31(34)22-26-44(48)53(43)42-27-24-38(35-15-5-6-16-36(35)42)50-51-41-19-9-7-18-39(41)49(52-50)32-23-28-46-40(29-32)37-17-8-10-20-45(37)54-46/h2*1-29H
• InChIKey: ZIJCTFGGASLMRI-UHFFFAOYSA-N
• XLogP: 27.31
• TPSA: 74.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.67
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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 162128569) is 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)c3ccccc3n2)c2ccccc12.c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2n1-c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c3ccccc3n2)c2ccccc12.

What is the InChIKey of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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 ZIJCTFGGASLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O.C50H29N3S/c2*1-3-13-33-30(11-1)21-25-43-47(33)48-34-14-4-2-12-31(34)22-26-44(48)53(43)42-27-24-38(35-15-5-6-16-36(35)42)50-51-41-19-9-7-18-39(41)49(52-50)32-23-28-46-40(29-32)37-17-8-10-20-45(37)54-46/h2*1-29H.

What are the key properties of 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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 1391.67 g/mol, XLogP of 27.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-2-ylquinazolin-2-yl)naphthalen-1-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)naphthalen-1-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 162128569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).