(6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene

C52H40OS — CID 130212777

About (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene

(6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene (PubChem CID 130212777) has the molecular formula C52H40OS and a molecular weight of 712.96 g/mol. Its IUPAC name is (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene.

Molecular Properties

• Compound Name: (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene
• PubChem CID: 130212777
• Molecular Formula: C52H40OS
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.28
• IUPAC Name: (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene
• SMILES: C=Cc1ccccc1C(=C)c1ccccccc(/C(C)=C/C=C(\C)C(=C)/C=c2\c(=C)sc3c2ccc2ccc4c5ccccc5oc4c23)c2ccccc12
• InChI: InChI=1S/C52H40OS/c1-7-38-18-12-13-20-41(38)36(5)42-21-11-9-8-10-19-40(43-22-14-15-23-44(42)43)34(3)27-26-33(2)35(4)32-48-37(6)54-52-47(48)31-29-39-28-30-46-45-24-16-17-25-49(45)53-51(46)50(39)52/h7-32H,1,4-6H2,2-3H3/b9-8-,10-8-,11-9-,19-10+,21-11+,33-26+,34-27+,40-19+,42-21+,43-40+,44-42+,48-32+
• InChIKey: NDPHTTAWYUPQJY-VYMGLMPLSA-N
• XLogP: 13.73
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	13.73
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 (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene?

The IUPAC name of (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene (CID 130212777) is (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene.

What is the SMILES notation for (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene?

The canonical SMILES for (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene is C=Cc1ccccc1C(=C)c1ccccccc(/C(C)=C/C=C(\C)C(=C)/C=c2\c(=C)sc3c2ccc2ccc4c5ccccc5oc4c23)c2ccccc12.

What is the InChIKey of (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene?

The InChIKey is NDPHTTAWYUPQJY-VYMGLMPLSA-N. The full InChI is InChI=1S/C52H40OS/c1-7-38-18-12-13-20-41(38)36(5)42-21-11-9-8-10-19-40(43-22-14-15-23-44(42)43)34(3)27-26-33(2)35(4)32-48-37(6)54-52-47(48)31-29-39-28-30-46-45-24-16-17-25-49(45)53-51(46)50(39)52/h7-32H,1,4-6H2,2-3H3/b9-8-,10-8-,11-9-,19-10+,21-11+,33-26+,34-27+,40-19+,42-21+,43-40+,44-42+,48-32+.

What are the key properties of (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene?

(6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene has a molecular weight of 712.96 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(3E,5E)-6-[5-[1-(2-ethenylphenyl)ethenyl]benzo[10]annulen-12-yl]-3-methyl-2-methylidenehepta-3,5-dienylidene]-5-methylidene-20-oxa-4-thiapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),8,11,14,16,18-octaene is sourced from PubChem (CID 130212777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).