(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

C46H34S2 — CID 130212912

IUPAC(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
SMILESC/C(=C\C=C1\C=CC=CC1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5sc6ccccc6c5cc4c3S2)c2ccccc12
InChIInChI=1S/C46H34S2/c1-29(20-22-31-12-4-3-5-13-31)44-36-15-6-8-17-38(36)45(39-18-9-7-16-37(39)44)30(2)21-25-34-26-33-24-23-32-27-43-41(28-40(32)46(33)47-34)35-14-10-11-19-42(35)48-43/h3-12,14-25,27-28H,13,26H2,1-2H3/b29-20+,30-21+,31-22-,34-25+
InChIKeyPPUPLCYFXTWKQQ-IAFYKYGJSA-N
MW650.91 g/mol
LogP14.00
Rot. Bonds4

About (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

(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 (PubChem CID 130212912) has the molecular formula C46H34S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130212912
Molecular FormulaC46H34S2
Molecular Weight650.91 g/mol
Exact Mass650.21
IUPAC Name(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
SMILESC/C(=C\C=C1\C=CC=CC1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5sc6ccccc6c5cc4c3S2)c2ccccc12
InChIInChI=1S/C46H34S2/c1-29(20-22-31-12-4-3-5-13-31)44-36-15-6-8-17-38(36)45(39-18-9-7-16-37(39)44)30(2)21-25-34-26-33-24-23-32-27-43-41(28-40(32)46(33)47-34)35-14-10-11-19-42(35)48-43/h3-12,14-25,27-28H,13,26H2,1-2H3/b29-20+,30-21+,31-22-,34-25+
InChIKeyPPUPLCYFXTWKQQ-IAFYKYGJSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6E)-6-[(E)-3-[4-[10-[(1E,3Z,6Z,8Z)-cyclodeca-1,3,6,8-tetraen-1-yl]anthracen-9-yl]cyclodeca-1,3,5,7,9-pentaen-1-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 130214020
(17E)-17-[(E)-3-[10-[(E,4E)-4-cyclohex-2-en-1-ylidenebut-2-en-2-yl]anthracen-9-yl]but-2-enylidene]-10,16-dithiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene
CID 130212908
(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
7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
CID 130213977
18-anthracen-9-yl-22,22-dimethyl-9-thiahexacyclo[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;dibenzothiophene;(17E)-17-[(E)-3-(10-dibenzothiophen-3-ylanthracen-9-yl)but-2-enylidene]-16,16-dimethyl-10-thiapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,8,11,13,15(19)-octaene;18-(10-dibenzothiophen-3-ylanthracen-9-yl)-22,22-dimethyl-3-thiahexacyclo[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;18-(5-dibenzothiophen-3-ylbenzo[10]annulen-12-yl)-22,22-dimethyl-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 159731669
(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
2-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-1-methyltetracene
CID 140590775
2-[(E,6E)-6-cyclohexa-2,4-dien-1-ylidene-2-prop-1-en-2-ylsulfanylhex-1-enyl]-3-ethynylnaphtho[2,3-b][1]benzothiole
CID 146480049
3-anthracen-9-ylbut-2-enal
CID 174857112
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
CID 171416944
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C=C1\C=CC=CC1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5sc6ccccc6c5cc4c3S2)c2ccccc12.
What is the InChIKey of (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?
The InChIKey is PPUPLCYFXTWKQQ-IAFYKYGJSA-N. The full InChI is InChI=1S/C46H34S2/c1-29(20-22-31-12-4-3-5-13-31)44-36-15-6-8-17-38(36)45(39-18-9-7-16-37(39)44)30(2)21-25-34-26-33-24-23-32-27-43-41(28-40(32)46(33)47-34)35-14-10-11-19-42(35)48-43/h3-12,14-25,27-28H,13,26H2,1-2H3/b29-20+,30-21+,31-22-,34-25+.
What are the key properties of (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?
(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 has a molecular weight of 650.91 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130212912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).