(6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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

C52H38OS — CID 130212689

About (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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 130212689) has the molecular formula C52H38OS and a molecular weight of 710.94 g/mol. Its IUPAC name is (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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: 130212689
• Molecular Formula: C52H38OS
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.26
• IUPAC Name: (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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=C/C=C\C(=C)C(=C)c1ccccc1C(=C)c1ccccccc(C(=C)/C=c2\c(=C)sc3c2ccc2ccc4c5ccccc5oc4c23)c2ccccc12
• InChI: InChI=1S/C52H38OS/c1-7-8-19-33(2)35(4)40-22-13-14-23-41(40)36(5)42-21-12-10-9-11-20-39(43-24-15-16-25-44(42)43)34(3)32-48-37(6)54-52-47(48)31-29-38-28-30-46-45-26-17-18-27-49(45)53-51(46)50(38)52/h7-32H,1-6H2/b10-9-,11-9-,12-10-,19-8-,20-11+,21-12+,39-20+,42-21+,43-39+,44-42+,48-32+
• InChIKey: GLYBVIVQUIQKRH-LYSAVFHJSA-N
• XLogP: 13.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	13.51
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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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 130212689) is (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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=C/C=C\C(=C)C(=C)c1ccccc1C(=C)c1ccccccc(C(=C)/C=c2\c(=C)sc3c2ccc2ccc4c5ccccc5oc4c23)c2ccccc12.

What is the InChIKey of (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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 GLYBVIVQUIQKRH-LYSAVFHJSA-N. The full InChI is InChI=1S/C52H38OS/c1-7-8-19-33(2)35(4)40-22-13-14-23-41(40)36(5)42-21-12-10-9-11-20-39(43-24-15-16-25-44(42)43)34(3)32-48-37(6)54-52-47(48)31-29-38-28-30-46-45-26-17-18-27-49(45)53-51(46)50(38)52/h7-32H,1-6H2/b10-9-,11-9-,12-10-,19-8-,20-11+,21-12+,39-20+,42-21+,43-39+,44-42+,48-32+.

What are the key properties of (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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 710.94 g/mol, XLogP of 13.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-methylidene-6-[2-[5-[1-[2-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]phenyl]ethenyl]benzo[10]annulen-12-yl]prop-2-enylidene]-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 130212689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).