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

C69H44N4OS — CID 166699533

About 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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 166699533) has the molecular formula C69H44N4OS and a molecular weight of 977.21 g/mol. Its IUPAC name is 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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: 166699533
• Molecular Formula: C69H44N4OS
• Molecular Weight: 977.21 g/mol
• Exact Mass: 976.32
• IUPAC Name: 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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(c2cccc3c2sc2ccccc23)\N=C(c2cccc3c4ccccc4n(-c4ccccc4)c23)/N=C\1c1cc2oc3ccccc3c2cc1-n1c2cc3ccccc3cc2c2cc3ccccc3cc21
• InChI: InChI=1S/C69H44N4OS/c1-41-33-34-58(52-28-16-27-51-49-25-11-14-32-65(49)75-68(51)52)70-69(53-29-15-26-50-47-23-9-12-30-59(47)72(67(50)53)46-21-3-2-4-22-46)71-66(41)57-40-64-56(48-24-10-13-31-63(48)74-64)39-62(57)73-60-37-44-19-7-5-17-42(44)35-54(60)55-36-43-18-6-8-20-45(43)38-61(55)73/h2-32,34-41H,33H2,1H3/b58-34-,70-69-,71-66+
• InChIKey: ICWJRSCWOUSECO-XOZFCOLPSA-N
• XLogP: 18.77
• TPSA: 47.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.21
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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 166699533) is 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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(c2cccc3c2sc2ccccc23)\N=C(c2cccc3c4ccccc4n(-c4ccccc4)c23)/N=C\1c1cc2oc3ccccc3c2cc1-n1c2cc3ccccc3cc2c2cc3ccccc3cc21.

What is the InChIKey of 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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 ICWJRSCWOUSECO-XOZFCOLPSA-N. The full InChI is InChI=1S/C69H44N4OS/c1-41-33-34-58(52-28-16-27-51-49-25-11-14-32-65(49)75-68(51)52)70-69(53-29-15-26-50-47-23-9-12-30-59(47)72(67(50)53)46-21-3-2-4-22-46)71-66(41)57-40-64-56(48-24-10-13-31-63(48)74-64)39-62(57)73-60-37-44-19-7-5-17-42(44)35-54(60)55-36-43-18-6-8-20-45(43)38-61(55)73/h2-32,34-41H,33H2,1H3/b58-34-,70-69-,71-66+.

What are the key properties of 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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 977.21 g/mol, XLogP of 18.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-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 166699533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).