(3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene

C52H40OS — CID 130212852

About (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene

(3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene (PubChem CID 130212852) has the molecular formula C52H40OS and a molecular weight of 712.96 g/mol. Its IUPAC name is (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene.

Molecular Properties

• Compound Name: (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene
• PubChem CID: 130212852
• Molecular Formula: C52H40OS
• Molecular Weight: 712.96 g/mol
• Exact Mass: 712.28
• IUPAC Name: (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene
• SMILES: C=C(/C=C\C=C\C=C\C=c1/c(=C)sc2c3ccccc3c3oc4ccccc4c3c12)c1ccccccc(C2=CC=C3C=CCCC3C2)c2ccccc12
• InChI: InChI=1S/C52H40OS/c1-35(40-23-9-6-7-11-25-42(44-27-15-14-26-43(40)44)39-33-32-37-21-12-13-22-38(37)34-39)20-8-4-3-5-10-24-41-36(2)54-52-46-29-17-16-28-45(46)51-49(50(41)52)47-30-18-19-31-48(47)53-51/h3-12,14-21,23-33,38H,1-2,13,22,34H2/b4-3+,7-6-,9-6-,10-5+,11-7-,20-8-,23-9+,25-11+,40-23+,41-24+,42-25+,43-40+,44-42+
• InChIKey: GYFQXSDOQALIEY-YUOXTJHBSA-N
• XLogP: 13.48
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	13.48
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 (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene?

The IUPAC name of (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene (CID 130212852) is (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene.

What is the SMILES notation for (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene?

The canonical SMILES for (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene is C=C(/C=C\C=C\C=C\C=c1/c(=C)sc2c3ccccc3c3oc4ccccc4c3c12)c1ccccccc(C2=CC=C3C=CCCC3C2)c2ccccc12.

What is the InChIKey of (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene?

The InChIKey is GYFQXSDOQALIEY-YUOXTJHBSA-N. The full InChI is InChI=1S/C52H40OS/c1-35(40-23-9-6-7-11-25-42(44-27-15-14-26-43(40)44)39-33-32-37-21-12-13-22-38(37)34-39)20-8-4-3-5-10-24-41-36(2)54-52-46-29-17-16-28-45(46)51-49(50(41)52)47-30-18-19-31-48(47)53-51/h3-12,14-21,23-33,38H,1-2,13,22,34H2/b4-3+,7-6-,9-6-,10-5+,11-7-,20-8-,23-9+,25-11+,40-23+,41-24+,42-25+,43-40+,44-42+.

What are the key properties of (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene?

(3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene has a molecular weight of 712.96 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E,4E,6Z)-8-[12-(1,7,8,8a-tetrahydronaphthalen-2-yl)benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-14-oxa-5-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene is sourced from PubChem (CID 130212852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).