(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

C51H42O — CID 130211797

IUPAC(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
SMILESC/C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5oc6ccccc6c5cc4c3C2(C)C)c2ccccc12)c1ccccc1
InChIInChI=1S/C51H42O/c1-32(35-15-7-6-8-16-35)23-24-33(2)48-40-18-9-11-20-42(40)49(43-21-12-10-19-41(43)48)34(3)25-28-38-29-37-27-26-36-30-47-45(31-44(36)50(37)51(38,4)5)39-17-13-14-22-46(39)52-47/h6-28,30-31H,29H2,1-5H3/b32-23+,33-24+,34-25+,38-28+
InChIKeyXGXVPSJHKPIQOA-FODIWVRUSA-N
MW670.90 g/mol
LogP14.42
Rot. Bonds5

About (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

(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 (PubChem CID 130211797) has the molecular formula C51H42O and a molecular weight of 670.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130211797
Molecular FormulaC51H42O
Molecular Weight670.90 g/mol
Exact Mass670.32
IUPAC Name(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
SMILESC/C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5oc6ccccc6c5cc4c3C2(C)C)c2ccccc12)c1ccccc1
InChIInChI=1S/C51H42O/c1-32(35-15-7-6-8-16-35)23-24-33(2)48-40-18-9-11-20-42(40)49(43-21-12-10-19-41(43)48)34(3)25-28-38-29-37-27-26-36-30-47-45(31-44(36)50(37)51(38,4)5)39-17-13-14-22-46(39)52-47/h6-28,30-31H,29H2,1-5H3/b32-23+,33-24+,34-25+,38-28+
InChIKeyXGXVPSJHKPIQOA-FODIWVRUSA-N
XLogP14.42
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 514.42
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 (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 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
(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
3,3-dimethyl-7-[3-methyl-4-[(E)-2-(10-phenylanthracen-9-yl)prop-1-enyl]phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213175
(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
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,3-dimethyl-16-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 163540589
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
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
10-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787377
3,3-dimethyl-7-[10-(4-phenyl-4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-16-oxahexacyclo[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 163423948
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-17-yl)-4,6-diphenyl-1,3,5-triazine
CID 169053287
2-dibenzofuran-2-yl-4-(3-naphtho[3,2-b][1]benzofuran-8-ylphenyl)-6-phenyl-1,3,5-triazine;2-(9,9-dimethylfluoren-2-yl)-4-(3-naphtho[2,3-b][1]benzofuran-9-ylphenyl)-6-phenyl-1,3,5-triazine;methane;2-[3-(3-naphtho[6,7-b][1]benzofuran-10-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161202674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C=C(/C)c1c2ccccc2c(/C(C)=C/C=C2\Cc3ccc4cc5oc6ccccc6c5cc4c3C2(C)C)c2ccccc12)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XGXVPSJHKPIQOA-FODIWVRUSA-N. The full InChI is InChI=1S/C51H42O/c1-32(35-15-7-6-8-16-35)23-24-33(2)48-40-18-9-11-20-42(40)49(43-21-12-10-19-41(43)48)34(3)25-28-38-29-37-27-26-36-30-47-45(31-44(36)50(37)51(38,4)5)39-17-13-14-22-46(39)52-47/h6-28,30-31H,29H2,1-5H3/b32-23+,33-24+,34-25+,38-28+.
What are the key properties of (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?
(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 has a molecular weight of 670.90 g/mol, XLogP of 14.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130211797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).