5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene

C51H35NOS — CID 142293090

About 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene

5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene (PubChem CID 142293090) has the molecular formula C51H35NOS and a molecular weight of 709.91 g/mol. Its IUPAC name is 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene
• PubChem CID: 142293090
• Molecular Formula: C51H35NOS
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.24
• IUPAC Name: 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.C=Cc1oc2ccc(-c3ccc4c(c3)c3c5cccc6c5c(cc3n4-c3ccc4sc5ccccc5c4c3)-c3ccccc3-6)cc2c1C=C
• InChI: InChI=1S/C46H27NOS.C5H8/c1-3-29-35-22-27(17-20-42(35)48-41(29)4-2)26-16-19-39-38(23-26)46-34-14-9-13-33-30-10-5-6-11-31(30)37(45(33)34)25-40(46)47(39)28-18-21-44-36(24-28)32-12-7-8-15-43(32)49-44;1-3-5-4-2/h3-25H,1-2H2;3-5H,1H2,2H3/b;5-4-
• InChIKey: MWGWASDINKSWPO-GUHKXDMSSA-N
• XLogP: 15.40
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene?

The IUPAC name of 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene (CID 142293090) is 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene.

What is the SMILES notation for 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene?

The canonical SMILES for 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene is C=C/C=C\C.C=Cc1oc2ccc(-c3ccc4c(c3)c3c5cccc6c5c(cc3n4-c3ccc4sc5ccccc5c4c3)-c3ccccc3-6)cc2c1C=C.

What is the InChIKey of 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene?

The InChIKey is MWGWASDINKSWPO-GUHKXDMSSA-N. The full InChI is InChI=1S/C46H27NOS.C5H8/c1-3-29-35-22-27(17-20-42(35)48-41(29)4-2)26-16-19-39-38(23-26)46-34-14-9-13-33-30-10-5-6-11-31(30)37(45(33)34)25-40(46)47(39)28-18-21-44-36(24-28)32-12-7-8-15-43(32)49-44;1-3-5-4-2/h3-25H,1-2H2;3-5H,1H2,2H3/b;5-4-.

What are the key properties of 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene?

5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene has a molecular weight of 709.91 g/mol, XLogP of 15.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142293090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).