(17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene

C46H36S2 — CID 130212908

About (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (PubChem CID 130212908) has the molecular formula C46H36S2 and a molecular weight of 652.93 g/mol. Its IUPAC name is (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
• PubChem CID: 130212908
• Molecular Formula: C46H36S2
• Molecular Weight: 652.93 g/mol
• Exact Mass: 652.23
• IUPAC Name: (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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\C=CCCC1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3S2)sc2ccccc25)c2ccccc12
• InChI: InChI=1S/C46H36S2/c1-29(20-22-31-12-4-3-5-13-31)45-37-15-6-8-17-39(37)46(40-18-9-7-16-38(40)45)30(2)21-23-35-25-34-24-32-26-41-36-14-10-11-19-42(36)48-44(41)28-33(32)27-43(34)47-35/h4,6-12,14-24,26-28H,3,5,13,25H2,1-2H3/b29-20+,30-21+,31-22-,35-23+
• InChIKey: WRUYFDYTJGXABI-MTYUFPKUSA-N
• XLogP: 14.22
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (CID 130212908) is (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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\C=CCCC1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3S2)sc2ccccc25)c2ccccc12.

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

The InChIKey is WRUYFDYTJGXABI-MTYUFPKUSA-N. The full InChI is InChI=1S/C46H36S2/c1-29(20-22-31-12-4-3-5-13-31)45-37-15-6-8-17-39(37)46(40-18-9-7-16-38(40)45)30(2)21-23-35-25-34-24-32-26-41-36-14-10-11-19-42(36)48-44(41)28-33(32)27-43(34)47-35/h4,6-12,14-24,26-28H,3,5,13,25H2,1-2H3/b29-20+,30-21+,31-22-,35-23+.

What are the key properties of (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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 652.93 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[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 130212908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).