12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C65H41N3O2 — CID 166700176

About 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 166700176) has the molecular formula C65H41N3O2 and a molecular weight of 896.06 g/mol. Its IUPAC name is 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 166700176
• Molecular Formula: C65H41N3O2
• Molecular Weight: 896.06 g/mol
• Exact Mass: 895.32
• IUPAC Name: 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CC1C/C=C(c2cccc3ccccc23)\N=C(c2cccc3c2oc2ccccc23)/N=C\1c1cc2oc3c4ccccc4ccc3c2cc1-n1c2cc3ccccc3cc2c2cc3ccccc3cc21
• InChI: InChI=1S/C65H41N3O2/c1-38-28-31-56(47-24-12-20-39-14-6-8-21-45(39)47)66-65(51-26-13-25-49-48-23-10-11-27-60(48)69-64(49)51)67-62(38)55-37-61-54(50-30-29-40-15-7-9-22-46(40)63(50)70-61)36-59(55)68-57-34-43-18-4-2-16-41(43)32-52(57)53-33-42-17-3-5-19-44(42)35-58(53)68/h2-27,29-38H,28H2,1H3/b56-31-,66-65-,67-62+
• InChIKey: LODMIDLTRVPLDK-WUFCJRGVSA-N
• XLogP: 17.51
• TPSA: 55.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.06
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 166700176) is 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CC1C/C=C(c2cccc3ccccc23)\N=C(c2cccc3c2oc2ccccc23)/N=C\1c1cc2oc3c4ccccc4ccc3c2cc1-n1c2cc3ccccc3cc2c2cc3ccccc3cc21.

What is the InChIKey of 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is LODMIDLTRVPLDK-WUFCJRGVSA-N. The full InChI is InChI=1S/C65H41N3O2/c1-38-28-31-56(47-24-12-20-39-14-6-8-21-45(39)47)66-65(51-26-13-25-49-48-23-10-11-27-60(48)69-64(49)51)67-62(38)55-37-61-54(50-30-29-40-15-7-9-22-46(40)63(50)70-61)36-59(55)68-57-34-43-18-4-2-16-41(43)32-52(57)53-33-42-17-3-5-19-44(42)35-58(53)68/h2-27,29-38H,28H2,1H3/b56-31-,66-65-,67-62+.

What are the key properties of 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 896.06 g/mol, XLogP of 17.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-[(7E)-2-dibenzofuran-4-yl-5-methyl-8-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-4-yl]naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 166700176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).