12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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

C67H44N4O — CID 166699164

About 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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 166699164) has the molecular formula C67H44N4O and a molecular weight of 921.12 g/mol. Its IUPAC name is 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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: 166699164
• Molecular Formula: C67H44N4O
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.35
• IUPAC Name: 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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(c2cccc3c2c2ccccc2n3-c2ccccc2)/N=C\1c1c(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)ccc2c1oc1ccccc12
• InChI: InChI=1S/C67H44N4O/c1-41-33-35-56(49-28-15-22-42-17-9-10-25-48(42)49)68-67(53-29-16-31-58-63(53)52-27-11-13-30-57(52)70(58)47-23-3-2-4-24-47)69-65(41)64-59(36-34-51-50-26-12-14-32-62(50)72-66(51)64)71-60-39-45-20-7-5-18-43(45)37-54(60)55-38-44-19-6-8-21-46(44)40-61(55)71/h2-32,34-41H,33H2,1H3/b56-35-,68-67-,69-65+
• InChIKey: MNJRKKMVDSGRRD-AUFCEJBKSA-N
• XLogP: 17.56
• TPSA: 47.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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 166699164) is 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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(c2cccc3c2c2ccccc2n3-c2ccccc2)/N=C\1c1c(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)ccc2c1oc1ccccc12.

What is the InChIKey of 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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 MNJRKKMVDSGRRD-AUFCEJBKSA-N. The full InChI is InChI=1S/C67H44N4O/c1-41-33-35-56(49-28-15-22-42-17-9-10-25-48(42)49)68-67(53-29-16-31-58-63(53)52-27-11-13-30-57(52)70(58)47-23-3-2-4-24-47)69-65(41)64-59(36-34-51-50-26-12-14-32-62(50)72-66(51)64)71-60-39-45-20-7-5-18-43(45)37-54(60)55-38-44-19-6-8-21-46(44)40-61(55)71/h2-32,34-41H,33H2,1H3/b56-35-,68-67-,69-65+.

What are the key properties of 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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 921.12 g/mol, XLogP of 17.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(7E)-5-methyl-8-naphthalen-1-yl-2-(9-phenylcarbazol-4-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-3-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 166699164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).