(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene

C42H32S2 — CID 130212871

IUPAC(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene
SMILESC/C=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4c(ccc5sc6ccccc6c54)c3S2)c2ccccc12
InChIInChI=1S/C42H32S2/c1-4-5-12-26(2)39-30-13-6-8-15-32(30)40(33-16-9-7-14-31(33)39)27(3)19-21-29-25-28-20-22-34-35(42(28)43-29)23-24-38-41(34)36-17-10-11-18-37(36)44-38/h4-24H,25H2,1-3H3/b5-4-,26-12+,27-19+,29-21+
InChIKeySGAQGXSKSHZCIX-BCIFIQLSSA-N
MW600.85 g/mol
LogP13.13
Rot. Bonds4

About (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene

(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene (PubChem CID 130212871) has the molecular formula C42H32S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene.

Molecular Properties

Compound Name(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene
PubChem CID130212871
Molecular FormulaC42H32S2
Molecular Weight600.85 g/mol
Exact Mass600.19
IUPAC Name(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene
SMILESC/C=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4c(ccc5sc6ccccc6c54)c3S2)c2ccccc12
InChIInChI=1S/C42H32S2/c1-4-5-12-26(2)39-30-13-6-8-15-32(30)40(33-16-9-7-14-31(33)39)27(3)19-21-29-25-28-20-22-34-35(42(28)43-29)23-24-38-41(34)36-17-10-11-18-37(36)44-38/h4-24H,25H2,1-3H3/b5-4-,26-12+,27-19+,29-21+
InChIKeySGAQGXSKSHZCIX-BCIFIQLSSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene?
The IUPAC name of (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene (CID 130212871) is (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene.
What is the SMILES notation for (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene?
The canonical SMILES for (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene is C/C=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4c(ccc5sc6ccccc6c54)c3S2)c2ccccc12.
What is the InChIKey of (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene?
The InChIKey is SGAQGXSKSHZCIX-BCIFIQLSSA-N. The full InChI is InChI=1S/C42H32S2/c1-4-5-12-26(2)39-30-13-6-8-15-32(30)40(33-16-9-7-14-31(33)39)27(3)19-21-29-25-28-20-22-34-35(42(28)43-29)23-24-38-41(34)36-17-10-11-18-37(36)44-38/h4-24H,25H2,1-3H3/b5-4-,26-12+,27-19+,29-21+.
What are the key properties of (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene?
(16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene has a molecular weight of 600.85 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-16-[(E)-3-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-9,15-dithiapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),19-octaene is sourced from PubChem (CID 130212871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).