11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

C48H34O2 — CID 161020952

About 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (PubChem CID 161020952) has the molecular formula C48H34O2 and a molecular weight of 642.80 g/mol. Its IUPAC name is 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
• PubChem CID: 161020952
• Molecular Formula: C48H34O2
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.26
• IUPAC Name: 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
• SMILES: C=C(/C=C\C(=C)c1ccccc1)C1=c2cccc/c2=C(c2cc3c(ccc4c5ccccc5oc43)c3c2oc2ccccc23)/C=C/CCC=C1
• InChI: InChI=1S/C48H34O2/c1-31(33-16-6-5-7-17-33)26-27-32(2)34-18-8-3-4-9-19-37(36-21-11-10-20-35(34)36)42-30-43-39(46-41-23-13-15-25-45(41)50-48(42)46)28-29-40-38-22-12-14-24-44(38)49-47(40)43/h5-30H,1-4H2/b18-8?,19-9+,27-26-,35-34?,37-36+
• InChIKey: ZYGAGMGFKPBJDX-MDKRBKEPSA-N
• XLogP: 11.72
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	11.72
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 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?

The IUPAC name of 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (CID 161020952) is 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?

The canonical SMILES for 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is C=C(/C=C\C(=C)c1ccccc1)C1=c2cccc/c2=C(c2cc3c(ccc4c5ccccc5oc43)c3c2oc2ccccc23)/C=C/CCC=C1.

What is the InChIKey of 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?

The InChIKey is ZYGAGMGFKPBJDX-MDKRBKEPSA-N. The full InChI is InChI=1S/C48H34O2/c1-31(33-16-6-5-7-17-33)26-27-32(2)34-18-8-3-4-9-19-37(36-21-11-10-20-35(34)36)42-30-43-39(46-41-23-13-15-25-45(41)50-48(42)46)28-29-40-38-22-12-14-24-44(38)49-47(40)43/h5-30H,1-4H2/b18-8?,19-9+,27-26-,35-34?,37-36+.

What are the key properties of 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?

11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 642.80 g/mol, XLogP of 11.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(10E,12E)-5-[(3Z)-5-phenylhexa-1,3,5-trien-2-yl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 161020952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).