(17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene

C52H38OS — CID 130212665

IUPAC(17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
SMILESC/C(=C\C=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3S2)oc2ccccc25)c2ccccc12
InChIInChI=1S/C52H38OS/c1-33(13-3-4-14-35-24-25-36-15-5-6-16-37(36)27-35)51-43-18-7-9-20-45(43)52(46-21-10-8-19-44(46)51)34(2)23-26-41-29-40-28-38-30-47-42-17-11-12-22-48(42)53-49(47)31-39(38)32-50(40)54-41/h3-13,15-28,30-32H,14,29H2,1-2H3/b4-3-,33-13+,34-23+,41-26+
InChIKeyWVYZSNHTZAIIJB-VQZMSWIZSA-N
MW710.94 g/mol
LogP15.04
Rot. Bonds6

About (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (PubChem CID 130212665) has the molecular formula C52H38OS and a molecular weight of 710.94 g/mol. Its IUPAC name is (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
PubChem CID130212665
Molecular FormulaC52H38OS
Molecular Weight710.94 g/mol
Exact Mass710.26
IUPAC Name(17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
SMILESC/C(=C\C=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3S2)oc2ccccc25)c2ccccc12
InChIInChI=1S/C52H38OS/c1-33(13-3-4-14-35-24-25-36-15-5-6-16-37(36)27-35)51-43-18-7-9-20-45(43)52(46-21-10-8-19-44(46)51)34(2)23-26-41-29-40-28-38-30-47-42-17-11-12-22-48(42)53-49(47)31-39(38)32-50(40)54-41/h3-13,15-28,30-32H,14,29H2,1-2H3/b4-3-,33-13+,34-23+,41-26+
InChIKeyWVYZSNHTZAIIJB-VQZMSWIZSA-N
XLogP15.04
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 515.04
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 (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene with MolForge

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Related Compounds

(17E)-16,16-dimethyl-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
CID 130211808
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
(6E)-5,5-dimethyl-6-[(E)-3-[10-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-14-oxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene
CID 130211797
(17E)-17-[(E)-3-[10-[(3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]but-2-enylidene]-16,16-dimethyl-10-oxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
CID 159313016
ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,3-b][1]benzofuran
CID 142369862
8,22-diethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118153192
7-tert-butyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 118153211
(6E)-6-[(E)-3-[10-[(E,4E)-4-cyclohexa-2,4-dien-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-5,14-dithiapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),9,11,15,17,19-octaene
CID 130212912
18-(4-anthracen-9-ylphenyl)-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene;(17E)-17-[(2E,5Z)-7-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]-3-methyl-4-methylideneocta-2,5,7-trienylidene]-10,16-dioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene;naphthalene;18-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,22-dioxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 161374898
8-bromonaphtho[2,3-b][1]benzofuran
CID 154948063
9-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787408
26-oxa-1-azaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2,4,6,8,10,12(30),13,15,17(29),18,20,22,24,27-tetradecaene
CID 146376243

Frequently Asked Questions

What is the IUPAC name of (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene (CID 130212665) is (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3S2)oc2ccccc25)c2ccccc12.
What is the InChIKey of (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene?
The InChIKey is WVYZSNHTZAIIJB-VQZMSWIZSA-N. The full InChI is InChI=1S/C52H38OS/c1-33(13-3-4-14-35-24-25-36-15-5-6-16-37(36)27-35)51-43-18-7-9-20-45(43)52(46-21-10-8-19-44(46)51)34(2)23-26-41-29-40-28-38-30-47-42-17-11-12-22-48(42)53-49(47)31-39(38)32-50(40)54-41/h3-13,15-28,30-32H,14,29H2,1-2H3/b4-3-,33-13+,34-23+,41-26+.
What are the key properties of (17E)-17-[(E)-3-[10-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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 710.94 g/mol, XLogP of 15.04, 6 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-[(2E,4Z)-6-naphthalen-2-ylhexa-2,4-dien-2-yl]anthracen-9-yl]but-2-enylidene]-10-oxa-16-thiapentacyclo[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 130212665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).