(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

C55H44O — CID 130211808

IUPAC(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
SMILESC/C(=C\C=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3C2(C)C)oc2ccccc25)c2ccccc12
InChIInChI=1S/C55H44O/c1-35(15-5-6-16-37-26-27-38-17-7-8-18-39(38)29-37)53-45-20-9-11-22-47(45)54(48-23-12-10-21-46(48)53)36(2)25-28-43-31-42-30-40-32-49-44-19-13-14-24-51(44)56-52(49)34-41(40)33-50(42)55(43,3)4/h5-15,17-30,32-34H,16,31H2,1-4H3/b6-5-,35-15+,36-25+,43-28+
InChIKeyHFOXOELYYLYFQH-RBCMGROLSA-N
MW720.96 g/mol
LogP15.26
Rot. Bonds6

About (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

(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 (PubChem CID 130211808) has the molecular formula C55H44O and a molecular weight of 720.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130211808
Molecular FormulaC55H44O
Molecular Weight720.96 g/mol
Exact Mass720.34
IUPAC Name(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
SMILESC/C(=C\C=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3C2(C)C)oc2ccccc25)c2ccccc12
InChIInChI=1S/C55H44O/c1-35(15-5-6-16-37-26-27-38-17-7-8-18-39(38)29-37)53-45-20-9-11-22-47(45)54(48-23-12-10-21-46(48)53)36(2)25-28-43-31-42-30-40-32-49-44-19-13-14-24-51(44)56-52(49)34-41(40)33-50(42)55(43,3)4/h5-15,17-30,32-34H,16,31H2,1-4H3/b6-5-,35-15+,36-25+,43-28+
InChIKeyHFOXOELYYLYFQH-RBCMGROLSA-N
XLogP15.26
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 515.26
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 (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 with MolForge

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Related Compounds

(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
(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
(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
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
ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,3-b][1]benzofuran
CID 142369862
8-bromonaphtho[2,3-b][1]benzofuran
CID 154948063
9-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787408
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[2,3-b][1]benzofuran-9-amine
CID 130290634
4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C=C/Cc1ccc2ccccc2c1)c1c2ccccc2c(/C(C)=C/C=C2\Cc3cc4cc5c(cc4cc3C2(C)C)oc2ccccc25)c2ccccc12.
What is the InChIKey of (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?
The InChIKey is HFOXOELYYLYFQH-RBCMGROLSA-N. The full InChI is InChI=1S/C55H44O/c1-35(15-5-6-16-37-26-27-38-17-7-8-18-39(38)29-37)53-45-20-9-11-22-47(45)54(48-23-12-10-21-46(48)53)36(2)25-28-43-31-42-30-40-32-49-44-19-13-14-24-51(44)56-52(49)34-41(40)33-50(42)55(43,3)4/h5-15,17-30,32-34H,16,31H2,1-4H3/b6-5-,35-15+,36-25+,43-28+.
What are the key properties of (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?
(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 has a molecular weight of 720.96 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130211808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).