naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate

C58H47NO4 — CID 59878157

IUPACnaphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CC(=O)Oc3cccc4ccccc34)c3ccc4ccccc4c3C2(C)C)=C(CC(=O)Oc2cccc3ccccc23)c2ccc3ccccc3c21
InChIInChI=1S/C58H47NO4/c1-57(2)48(47(46-34-32-40-20-10-14-26-44(40)55(46)57)36-53(60)62-50-29-16-22-38-18-8-12-24-42(38)50)28-6-5-7-31-52-58(3,4)56-45-27-15-11-21-41(45)33-35-49(56)59(52)37-54(61)63-51-30-17-23-39-19-9-13-25-43(39)51/h5-35H,36-37H2,1-4H3/b7-5+,28-6+,52-31+
InChIKeyBNBQLTXZKXELJX-FVPCFXRNSA-N
MW822.02 g/mol
LogP13.74
Rot. Bonds9

About naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate

naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate (PubChem CID 59878157) has the molecular formula C58H47NO4 and a molecular weight of 822.02 g/mol. Its IUPAC name is naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate
PubChem CID59878157
Molecular FormulaC58H47NO4
Molecular Weight822.02 g/mol
Exact Mass821.35
IUPAC Namenaphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CC(=O)Oc3cccc4ccccc34)c3ccc4ccccc4c3C2(C)C)=C(CC(=O)Oc2cccc3ccccc23)c2ccc3ccccc3c21
InChIInChI=1S/C58H47NO4/c1-57(2)48(47(46-34-32-40-20-10-14-26-44(40)55(46)57)36-53(60)62-50-29-16-22-38-18-8-12-24-42(38)50)28-6-5-7-31-52-58(3,4)56-45-27-15-11-21-41(45)33-35-49(56)59(52)37-54(61)63-51-30-17-23-39-19-9-13-25-43(39)51/h5-35H,36-37H2,1-4H3/b7-5+,28-6+,52-31+
InChIKeyBNBQLTXZKXELJX-FVPCFXRNSA-N
XLogP13.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.02
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
CID 59878162
[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonic acid
CID 21028492
4-[(2Z)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 59863358
4-[(2E)-2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 91972104
4-[(2E)-2-[(2E,4E,6E,8E,10E,12E)-13-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]trideca-2,4,6,8,10,12-hexaenylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 171595501
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate
CID 154703075
8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one
CID 164708334
6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
CID 74408733
1-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethylpropan-1-one
CID 159334446
1-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]ethanone
CID 139526451
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-3-propan-2-yldeca-4,6,8-triene-1-sulfonic acid;hydrate
CID 174186307

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate?
The IUPAC name of naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate (CID 59878157) is naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate.
What is the SMILES notation for naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate?
The canonical SMILES for naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate is CC1(C)C(/C=C/C=C/C=C2/N(CC(=O)Oc3cccc4ccccc34)c3ccc4ccccc4c3C2(C)C)=C(CC(=O)Oc2cccc3ccccc23)c2ccc3ccccc3c21.
What is the InChIKey of naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate?
The InChIKey is BNBQLTXZKXELJX-FVPCFXRNSA-N. The full InChI is InChI=1S/C58H47NO4/c1-57(2)48(47(46-34-32-40-20-10-14-26-44(40)55(46)57)36-53(60)62-50-29-16-22-38-18-8-12-24-42(38)50)28-6-5-7-31-52-58(3,4)56-45-27-15-11-21-41(45)33-35-49(56)59(52)37-54(61)63-51-30-17-23-39-19-9-13-25-43(39)51/h5-35H,36-37H2,1-4H3/b7-5+,28-6+,52-31+.
What are the key properties of naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate?
naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate has a molecular weight of 822.02 g/mol, XLogP of 13.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-[2-[(1E,3E,5E)-5-[1,1-dimethyl-3-(2-naphthalen-1-yloxy-2-oxoethyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylcyclopenta[a]naphthalen-3-yl]acetate is sourced from PubChem (CID 59878157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).