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

C57H37N3OS — CID 155043128

About 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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 155043128) has the molecular formula C57H37N3OS and a molecular weight of 812.01 g/mol. Its IUPAC name is 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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: 155043128
• Molecular Formula: C57H37N3OS
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.27
• IUPAC Name: 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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(c2cc3c(cc2-n2c4cc5ccccc5cc4c4c5ccccc5ccc42)oc2ccccc23)\N=C(c2ccccc2)/N=C\1c1ccc2c(c1)sc1ccccc12
• InChI: InChI=1S/C57H37N3OS/c1-34-23-27-47(58-57(36-14-3-2-4-15-36)59-56(34)39-24-26-43-42-20-10-12-22-53(42)62-54(43)31-39)45-32-44-41-19-9-11-21-51(41)61-52(44)33-50(45)60-48-28-25-35-13-7-8-18-40(35)55(48)46-29-37-16-5-6-17-38(37)30-49(46)60/h2-22,24-34H,23H2,1H3/b47-27-,58-57-,59-56+
• InChIKey: YYFMPILMYVQJIQ-RBFSMLMPSA-N
• XLogP: 15.67
• TPSA: 42.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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 155043128) is 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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(c2cc3c(cc2-n2c4cc5ccccc5cc4c4c5ccccc5ccc42)oc2ccccc23)\N=C(c2ccccc2)/N=C\1c1ccc2c(c1)sc1ccccc12.

What is the InChIKey of 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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 YYFMPILMYVQJIQ-RBFSMLMPSA-N. The full InChI is InChI=1S/C57H37N3OS/c1-34-23-27-47(58-57(36-14-3-2-4-15-36)59-56(34)39-24-26-43-42-20-10-12-22-53(42)62-54(43)31-39)45-32-44-41-19-9-11-21-51(41)61-52(44)33-50(45)60-48-28-25-35-13-7-8-18-40(35)55(48)46-29-37-16-5-6-17-38(37)30-49(46)60/h2-22,24-34H,23H2,1H3/b47-27-,58-57-,59-56+.

What are the key properties of 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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 812.01 g/mol, XLogP of 15.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-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 155043128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).