(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

C51H45N6O6+ — CID 91338276

IUPAC(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C51H44N6O6/c1-5-56(38-22-28-44-46(30-38)50(60)54-52-48(44)58)36-18-10-32(11-19-36)42(34-14-24-40(62-3)25-15-34)8-7-9-43(35-16-26-41(63-4)27-17-35)33-12-20-37(21-13-33)57(6-2)39-23-29-45-47(31-39)51(61)55-53-49(45)59/h7-31H,5-6H2,1-4H3,(H3-,52,53,54,55,58,59,60,61)/p+1
InChIKeyTWJCBRLROFHYBY-UHFFFAOYSA-O
MW837.96 g/mol
LogP8.29
Rot. Bonds12

About (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium (PubChem CID 91338276) has the molecular formula C51H45N6O6+ and a molecular weight of 837.96 g/mol. Its IUPAC name is (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium.

Molecular Properties

Compound Name(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
PubChem CID91338276
Molecular FormulaC51H45N6O6+
Molecular Weight837.96 g/mol
Exact Mass837.34
IUPAC Name(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C51H44N6O6/c1-5-56(38-22-28-44-46(30-38)50(60)54-52-48(44)58)36-18-10-32(11-19-36)42(34-14-24-40(62-3)25-15-34)8-7-9-43(35-16-26-41(63-4)27-17-35)33-12-20-37(21-13-33)57(6-2)39-23-29-45-47(31-39)51(61)55-53-49(45)59/h7-31H,5-6H2,1-4H3,(H3-,52,53,54,55,58,59,60,61)/p+1
InChIKeyTWJCBRLROFHYBY-UHFFFAOYSA-O
XLogP8.29
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.96
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
CID 87545980
diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58427612
dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 21360375
[4-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 87900673
[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
CID 89097995
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
[4-[(2E,4Z)-1,5-bis[4-[N-butyl-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]phenyl]-5-[4-(dibutylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dibutylazanium
CID 20744708
[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 123493163
dimethyl-[4-[5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58900957
[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid
CID 59057537
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829

Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The IUPAC name of (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium (CID 91338276) is (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium.
What is the SMILES notation for (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The canonical SMILES for (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium is CCN(c1ccc(C(=CC=CC(=C2C=CC(=[N+](CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The InChIKey is TWJCBRLROFHYBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H44N6O6/c1-5-56(38-22-28-44-46(30-38)50(60)54-52-48(44)58)36-18-10-32(11-19-36)42(34-14-24-40(62-3)25-15-34)8-7-9-43(35-16-26-41(63-4)27-17-35)33-12-20-37(21-13-33)57(6-2)39-23-29-45-47(31-39)51(61)55-53-49(45)59/h7-31H,5-6H2,1-4H3,(H3-,52,53,54,55,58,59,60,61)/p+1.
What are the key properties of (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium has a molecular weight of 837.96 g/mol, XLogP of 8.29, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium is sourced from PubChem (CID 91338276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).