(17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene

C49H40O — CID 159313016

About (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene

(17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (PubChem CID 159313016) has the molecular formula C49H40O and a molecular weight of 644.86 g/mol. Its IUPAC name is (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene.

Molecular Properties

• Compound Name: (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
• PubChem CID: 159313016
• Molecular Formula: C49H40O
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.31
• IUPAC Name: (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
• SMILES: C/C(=C\C=C1/Cc2cc3cc4c(cc3cc2C1(C)C)oc1ccccc14)c1c2ccccc2c(C2=C/C=C\C/C=C\C=C/C2)c2ccccc12
• InChI: InChI=1S/C49H40O/c1-32(47-39-20-11-13-22-41(39)48(42-23-14-12-21-40(42)47)33-17-9-7-5-4-6-8-10-18-33)25-26-37-28-36-27-34-29-43-38-19-15-16-24-45(38)50-46(43)31-35(34)30-44(36)49(37,2)3/h4-5,7-16,18-27,29-31H,6,17,28H2,1-3H3/b5-4-,9-7-,10-8-,32-25+,33-18?,37-26+
• InChIKey: IYKYXYZVBHJABL-XMXRHKCNSA-N
• XLogP: 13.76
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene?

The IUPAC name of (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (CID 159313016) is (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene.

What is the SMILES notation for (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene?

The canonical SMILES for (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene is C/C(=C\C=C1/Cc2cc3cc4c(cc3cc2C1(C)C)oc1ccccc14)c1c2ccccc2c(C2=C/C=C\C/C=C\C=C/C2)c2ccccc12.

What is the InChIKey of (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene?

The InChIKey is IYKYXYZVBHJABL-XMXRHKCNSA-N. The full InChI is InChI=1S/C49H40O/c1-32(47-39-20-11-13-22-41(39)48(42-23-14-12-21-40(42)47)33-17-9-7-5-4-6-8-10-18-33)25-26-37-28-36-27-34-29-43-38-19-15-16-24-45(38)50-46(43)31-35(34)30-44(36)49(37,2)3/h4-5,7-16,18-27,29-31H,6,17,28H2,1-3H3/b5-4-,9-7-,10-8-,32-25+,33-18?,37-26+.

What are the key properties of (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene?

(17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene has a molecular weight of 644.86 g/mol, XLogP of 13.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene is sourced from PubChem (CID 159313016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).