12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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

C63H43N3O — CID 166699542

About 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 166699542) has the molecular formula C63H43N3O and a molecular weight of 858.06 g/mol. Its IUPAC name is 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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: 166699542
• Molecular Formula: C63H43N3O
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.34
• IUPAC Name: 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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: CC1C/C=C(c2cccc(-c3ccccc3)c2)\N=C(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3oc4ccccc4c23)/N=C\1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C63H43N3O/c1-40-27-34-54(49-23-14-22-46(37-49)42-17-6-3-7-18-42)64-63(65-61(40)45-30-28-43(29-31-45)41-15-4-2-5-16-41)52-33-36-56(62-60(52)51-25-12-13-26-58(51)67-62)66-55-35-32-44-19-10-11-24-50(44)59(55)53-38-47-20-8-9-21-48(47)39-57(53)66/h2-26,28-40H,27H2,1H3/b54-34-,64-63-,65-61+
• InChIKey: JXXYCPPCSJJMQE-FMAOYGBUSA-N
• XLogP: 16.64
• TPSA: 42.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 166699542) is 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 CC1C/C=C(c2cccc(-c3ccccc3)c2)\N=C(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3oc4ccccc4c23)/N=C\1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 JXXYCPPCSJJMQE-FMAOYGBUSA-N. The full InChI is InChI=1S/C63H43N3O/c1-40-27-34-54(49-23-14-22-46(37-49)42-17-6-3-7-18-42)64-63(65-61(40)45-30-28-43(29-31-45)41-15-4-2-5-16-41)52-33-36-56(62-60(52)51-25-12-13-26-58(51)67-62)66-55-35-32-44-19-10-11-24-50(44)59(55)53-38-47-20-8-9-21-48(47)39-57(53)66/h2-26,28-40H,27H2,1H3/b54-34-,64-63-,65-61+.

What are the key properties of 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 858.06 g/mol, XLogP of 16.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[(7E)-5-methyl-8-(3-phenylphenyl)-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-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 166699542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).