19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene

C52H38O2 — CID 130212522

About 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene

19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 130212522) has the molecular formula C52H38O2 and a molecular weight of 694.87 g/mol. Its IUPAC name is 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
• PubChem CID: 130212522
• Molecular Formula: C52H38O2
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.29
• IUPAC Name: 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
• SMILES: C=C(/C=C\C=C\c1ccc2oc3c(ccc4c3ccc3oc5ccccc5c34)c2c1)c1ccccccc(/C2=C/C=C\C/C=C\C=C/C2)c2ccccc12
• InChI: InChI=1S/C52H38O2/c1-36(39-23-11-7-8-12-24-40(42-26-16-15-25-41(39)42)38-21-9-5-3-2-4-6-10-22-38)19-13-14-20-37-29-33-49-47(35-37)45-31-30-43-44(52(45)54-49)32-34-50-51(43)46-27-17-18-28-48(46)53-50/h2-3,5-20,22-35H,1,4,21H2/b3-2-,8-7-,9-5-,10-6-,11-7-,12-8-,19-13-,20-14+,23-11+,24-12+,38-22+,39-23+,40-24+,41-39+,42-40+
• InChIKey: OLRCMFSELXTJCI-DOMXHXQTSA-N
• XLogP: 15.04
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The IUPAC name of 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene (CID 130212522) is 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene.

What is the SMILES notation for 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The canonical SMILES for 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene is C=C(/C=C\C=C\c1ccc2oc3c(ccc4c3ccc3oc5ccccc5c34)c2c1)c1ccccccc(/C2=C/C=C\C/C=C\C=C/C2)c2ccccc12.

What is the InChIKey of 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

The InChIKey is OLRCMFSELXTJCI-DOMXHXQTSA-N. The full InChI is InChI=1S/C52H38O2/c1-36(39-23-11-7-8-12-24-40(42-26-16-15-25-41(39)42)38-21-9-5-3-2-4-6-10-22-38)19-13-14-20-37-29-33-49-47(35-37)45-31-30-43-44(52(45)54-49)32-34-50-51(43)46-27-17-18-28-48(46)53-50/h2-3,5-20,22-35H,1,4,21H2/b3-2-,8-7-,9-5-,10-6-,11-7-,12-8-,19-13-,20-14+,23-11+,24-12+,38-22+,39-23+,40-24+,41-39+,42-40+.

What are the key properties of 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene?

19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 694.87 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(1E,3Z)-5-[12-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]benzo[10]annulen-5-yl]hexa-1,3,5-trienyl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 130212522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).