(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene

C49H44O — CID 130211769

IUPAC(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
SMILESC/C=C\C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3c(c4oc5ccccc5c4c4ccccc34)C2(C)C)c2ccccc12)CC
InChIInChI=1S/C49H44O/c1-7-17-33(8-2)28-26-31(3)44-37-20-11-13-22-39(37)45(40-23-14-12-21-38(40)44)32(4)27-29-34-30-42-35-18-9-10-19-36(35)46-41-24-15-16-25-43(41)50-48(46)47(42)49(34,5)6/h7,9-29H,8,30H2,1-6H3/b17-7-,31-26+,32-27+,33-28+,34-29+
InChIKeyWPKSMTSOLCIBFM-PABNSWTASA-N
MW648.89 g/mol
LogP14.23
Rot. Bonds6

About (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene

(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene (PubChem CID 130211769) has the molecular formula C49H44O and a molecular weight of 648.89 g/mol. Its IUPAC name is (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene.

Molecular Properties

Compound Name(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
PubChem CID130211769
Molecular FormulaC49H44O
Molecular Weight648.89 g/mol
Exact Mass648.34
IUPAC Name(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
SMILESC/C=C\C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3c(c4oc5ccccc5c4c4ccccc34)C2(C)C)c2ccccc12)CC
InChIInChI=1S/C49H44O/c1-7-17-33(8-2)28-26-31(3)44-37-20-11-13-22-39(37)45(40-23-14-12-21-38(40)44)32(4)27-29-34-30-42-35-18-9-10-19-36(35)46-41-24-15-16-25-43(41)50-48(46)47(42)49(34,5)6/h7,9-29H,8,30H2,1-6H3/b17-7-,31-26+,32-27+,33-28+,34-29+
InChIKeyWPKSMTSOLCIBFM-PABNSWTASA-N
XLogP14.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene with MolForge

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Related Compounds

(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
7-[10-[(2E,4E,6E,8E,10Z)-5-ethyl-7,8-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]anthracen-9-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 130226166
(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
(4E)-4-[(2E,5Z)-3-methyl-4-methylidene-7-(10-phenylanthracen-9-yl)octa-2,5,7-trienylidene]-20-oxa-3-thiapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene
CID 130212716
(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
4-[3-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]phenyl]dibenzofuran
CID 142505023
11,23-dimethyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 144608278
(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 143920680
18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837141
6-anthracen-9-yl-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene;(2E,3Z)-3-[(E)-but-2-enylidene]-2-[(2Z)-2-(3,3-dimethyl-1H-inden-2-ylidene)ethylidene]-1-benzofuran;cyclotetradecaheptaene;(4E)-4-[(E)-3-[10-[(4E,6Z)-deca-1,4,6,9-tetraen-4-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene;16-[(9E)-9,10-di(ethylidene)-8-naphthalen-1-ylcyclodeca-1,3,5,7-tetraen-1-yl]-3,20,20-trimethyl-4-[(Z)-prop-1-enyl]-5-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene;21,21-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene;9,9-dimethyl-6-(10-naphthalen-1-ylanthracen-9-yl)-16-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene;ethane;naphthalene;bis(prop-1-ene);9,9,17-trimethyl-6-(10-naphthalen-1-ylanthracen-9-yl)-16-[(Z)-prop-1-enyl]-18-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
CID 158719333
4-pent-2-en-2-yldibenzofuran
CID 123566469
1-[3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenyl]-4-methyldibenzofuran
CID 142519053

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The IUPAC name of (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene (CID 130211769) is (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene.
What is the SMILES notation for (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The canonical SMILES for (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene is C/C=C\C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3c(c4oc5ccccc5c4c4ccccc34)C2(C)C)c2ccccc12)CC.
What is the InChIKey of (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
The InChIKey is WPKSMTSOLCIBFM-PABNSWTASA-N. The full InChI is InChI=1S/C49H44O/c1-7-17-33(8-2)28-26-31(3)44-37-20-11-13-22-39(37)45(40-23-14-12-21-38(40)44)32(4)27-29-34-30-42-35-18-9-10-19-36(35)46-41-24-15-16-25-43(41)50-48(46)47(42)49(34,5)6/h7,9-29H,8,30H2,1-6H3/b17-7-,31-26+,32-27+,33-28+,34-29+.
What are the key properties of (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene?
(4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene has a molecular weight of 648.89 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-3-[10-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]anthracen-9-yl]but-2-enylidene]-3,3-dimethyl-20-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),7,9,11,14,16,18-octaene is sourced from PubChem (CID 130211769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).