12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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

C62H43N3O — CID 166699038

About 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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 166699038) has the molecular formula C62H43N3O and a molecular weight of 846.05 g/mol. Its IUPAC name is 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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: 166699038
• Molecular Formula: C62H43N3O
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.34
• IUPAC Name: 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3c2oc2ccccc23)=NC(c2cccc(-c3ccccc3)c2)=NC1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C62H43N3O/c1-2-48-59(43-30-28-41(29-31-43)39-16-5-3-6-17-39)63-62(47-24-15-23-44(36-47)40-18-7-4-8-19-40)64-60(48)51-33-35-54(58-50-26-13-14-27-56(50)66-61(51)58)65-53-34-32-42-20-11-12-25-49(42)57(53)52-37-45-21-9-10-22-46(45)38-55(52)65/h3-38,48,59H,2H2,1H3
• InChIKey: CYTCTVBBZWGYKD-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 42.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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 166699038) is 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3c2oc2ccccc23)=NC(c2cccc(-c3ccccc3)c2)=NC1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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 CYTCTVBBZWGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3O/c1-2-48-59(43-30-28-41(29-31-43)39-16-5-3-6-17-39)63-62(47-24-15-23-44(36-47)40-18-7-4-8-19-40)64-60(48)51-33-35-54(58-50-26-13-14-27-56(50)66-61(51)58)65-53-34-32-42-20-11-12-25-49(42)57(53)52-37-45-21-9-10-22-46(45)38-55(52)65/h3-38,48,59H,2H2,1H3.

What are the key properties of 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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 846.05 g/mol, XLogP of 16.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-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 166699038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).