2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline

C42H44N4O6 — CID 145242643

IUPAC2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline
SMILESC=C(/C=C/C=C/C=C1/N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C)C(C)(C)c1cc([N+](=O)[O-])ccc1NCCOc1ccccc1
InChIInChI=1S/C42H44N4O6/c1-31(41(2,3)36-29-32(45(47)48)21-23-38(36)43-25-27-51-34-16-10-7-11-17-34)15-9-6-14-20-40-42(4,5)37-30-33(46(49)50)22-24-39(37)44(40)26-28-52-35-18-12-8-13-19-35/h6-24,29-30,43H,1,25-28H2,2-5H3/b14-6+,15-9+,40-20+
InChIKeyZYONBMOYMFWTSC-VQRUBEGRSA-N
MW700.84 g/mol
LogP9.70
Rot. Bonds16

About 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline

2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 145242643) has the molecular formula C42H44N4O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline
PubChem CID145242643
Molecular FormulaC42H44N4O6
Molecular Weight700.84 g/mol
Exact Mass700.33
IUPAC Name2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline
SMILESC=C(/C=C/C=C/C=C1/N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C)C(C)(C)c1cc([N+](=O)[O-])ccc1NCCOc1ccccc1
InChIInChI=1S/C42H44N4O6/c1-31(41(2,3)36-29-32(45(47)48)21-23-38(36)43-25-27-51-34-16-10-7-11-17-34)15-9-6-14-20-40-42(4,5)37-30-33(46(49)50)22-24-39(37)44(40)26-28-52-35-18-12-8-13-19-35/h6-24,29-30,43H,1,25-28H2,2-5H3/b14-6+,15-9+,40-20+
InChIKeyZYONBMOYMFWTSC-VQRUBEGRSA-N
XLogP9.70
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2E)-2-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 155248210
2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 162605518
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
5-[(2E)-2-[3-benzyl-3-methyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145162737
(2E)-1-butyl-3,3-dimethyl-2-[(E)-5-methyl-4-methylidene-5-(2-methylphenyl)hex-2-enylidene]indole-5-sulfonic acid
CID 122536716
2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid
CID 142079452
2-[(4E,6E,8E,10E)-10-[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]-4-methoxy-N-methylaniline
CID 145055551
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
4-[[1-[(4E,6E,8E,10E)-10-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]butane-1-sulfonic acid
CID 89333062
5-[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-1,3-bis(6-hydroxyhexyl)-1,3-diazinane-2,4,6-trione;ethane
CID 145162798

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline (CID 145242643) is 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline is C=C(/C=C/C=C/C=C1/N(CCOc2ccccc2)c2ccc([N+](=O)[O-])cc2C1(C)C)C(C)(C)c1cc([N+](=O)[O-])ccc1NCCOc1ccccc1.
What is the InChIKey of 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is ZYONBMOYMFWTSC-VQRUBEGRSA-N. The full InChI is InChI=1S/C42H44N4O6/c1-31(41(2,3)36-29-32(45(47)48)21-23-38(36)43-25-27-51-34-16-10-7-11-17-34)15-9-6-14-20-40-42(4,5)37-30-33(46(49)50)22-24-39(37)44(40)26-28-52-35-18-12-8-13-19-35/h6-24,29-30,43H,1,25-28H2,2-5H3/b14-6+,15-9+,40-20+.
What are the key properties of 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline?
2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 700.84 g/mol, XLogP of 9.70, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 145242643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).