12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

C46H24O2S2 — CID 135242903

About 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene

12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (PubChem CID 135242903) has the molecular formula C46H24O2S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
• PubChem CID: 135242903
• Molecular Formula: C46H24O2S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.12
• IUPAC Name: 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
• SMILES: C(=C/c1cc2c3ccccc3oc2c2ccc3c4ccccc4sc3c12)\c1cc2c3ccccc3oc2c2ccc3c4ccccc4sc3c12
• InChI: InChI=1S/C46H24O2S2/c1-5-13-37-27(9-1)35-23-25(41-33(43(35)47-37)21-19-31-29-11-3-7-15-39(29)49-45(31)41)17-18-26-24-36-28-10-2-6-14-38(28)48-44(36)34-22-20-32-30-12-4-8-16-40(30)50-46(32)42(26)34/h1-24H/b18-17+
• InChIKey: GMDZZRGDHPDXSC-ISLYRVAYSA-N
• XLogP: 14.70
• TPSA: 26.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?

The IUPAC name of 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene (CID 135242903) is 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?

The canonical SMILES for 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is C(=C/c1cc2c3ccccc3oc2c2ccc3c4ccccc4sc3c12)\c1cc2c3ccccc3oc2c2ccc3c4ccccc4sc3c12.

What is the InChIKey of 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?

The InChIKey is GMDZZRGDHPDXSC-ISLYRVAYSA-N. The full InChI is InChI=1S/C46H24O2S2/c1-5-13-37-27(9-1)35-23-25(41-33(43(35)47-37)21-19-31-29-11-3-7-15-39(29)49-45(31)41)17-18-26-24-36-28-10-2-6-14-38(28)48-44(36)34-22-20-32-30-12-4-8-16-40(30)50-46(32)42(26)34/h1-24H/b18-17+.

What are the key properties of 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene?

12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene has a molecular weight of 672.83 g/mol, XLogP of 14.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(E)-2-(3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaen-12-yl)ethenyl]-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 135242903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).