12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C60H39N3O2 — CID 167043304

About 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 167043304) has the molecular formula C60H39N3O2 and a molecular weight of 833.99 g/mol. Its IUPAC name is 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 167043304
• Molecular Formula: C60H39N3O2
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.30
• IUPAC Name: 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: CCC1C(c2ccc3oc4ccccc4c3c2)=NC(c2cccc3ccccc23)=NC1c1cc(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)c2oc3ccccc3c2c1
• InChI: InChI=1S/C60H39N3O2/c1-2-41-57(39-27-29-55-47(31-39)44-21-9-11-24-53(44)64-55)61-60(46-23-13-18-35-14-5-7-19-42(35)46)62-58(41)40-32-48-45-22-10-12-25-54(45)65-59(48)52(34-40)63-50-28-26-36-15-6-8-20-43(36)56(50)49-30-37-16-3-4-17-38(37)33-51(49)63/h3-34,41,58H,2H2,1H3
• InChIKey: IGTSIAXIVGWZBD-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 55.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 167043304) is 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CCC1C(c2ccc3oc4ccccc4c3c2)=NC(c2cccc3ccccc23)=NC1c1cc(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)c2oc3ccccc3c2c1.

What is the InChIKey of 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is IGTSIAXIVGWZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3O2/c1-2-41-57(39-27-29-55-47(31-39)44-21-9-11-24-53(44)64-55)61-60(46-23-13-18-35-14-5-7-19-42(35)46)62-58(41)40-32-48-45-22-10-12-25-54(45)65-59(48)52(34-40)63-50-28-26-36-15-6-8-20-43(36)56(50)49-30-37-16-3-4-17-38(37)33-51(49)63/h3-34,41,58H,2H2,1H3.

What are the key properties of 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 833.99 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(6-dibenzofuran-2-yl-5-ethyl-2-naphthalen-1-yl-4,5-dihydropyrimidin-4-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 167043304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).