2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane

C46H54N8S — CID 161076558

IUPAC2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane
SMILESCC.CC.Cc1c(/N=N/c2c(Nc3ccccc3)nc(Nc3ccccc3)c(C#N)c2C)sc(/N=N/c2c(C)c(C)c3c(C)c(C)c(C)c(C)c3c2C)c1C
InChIInChI=1S/C42H42N8S.2C2H6/c1-22-23(2)25(4)36-31(10)37(27(6)26(5)35(36)24(22)3)47-49-41-28(7)29(8)42(51-41)50-48-38-30(9)34(21-43)39(44-32-17-13-11-14-18-32)46-40(38)45-33-19-15-12-16-20-33;2*1-2/h11-20H,1-10H3,(H2,44,45,46);2*1-2H3/b49-47+,50-48+;;
InChIKeyUFIWJJAKOGOUCH-GOMIHYJDSA-N
MW751.06 g/mol
LogP15.62
Rot. Bonds8

About 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane

2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane (PubChem CID 161076558) has the molecular formula C46H54N8S and a molecular weight of 751.06 g/mol. Its IUPAC name is 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane.

Molecular Properties

Compound Name2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane
PubChem CID161076558
Molecular FormulaC46H54N8S
Molecular Weight751.06 g/mol
Exact Mass750.42
IUPAC Name2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane
SMILESCC.CC.Cc1c(/N=N/c2c(Nc3ccccc3)nc(Nc3ccccc3)c(C#N)c2C)sc(/N=N/c2c(C)c(C)c3c(C)c(C)c(C)c(C)c3c2C)c1C
InChIInChI=1S/C42H42N8S.2C2H6/c1-22-23(2)25(4)36-31(10)37(27(6)26(5)35(36)24(22)3)47-49-41-28(7)29(8)42(51-41)50-48-38-30(9)34(21-43)39(44-32-17-13-11-14-18-32)46-40(38)45-33-19-15-12-16-20-33;2*1-2/h11-20H,1-10H3,(H2,44,45,46);2*1-2H3/b49-47+,50-48+;;
InChIKeyUFIWJJAKOGOUCH-GOMIHYJDSA-N
XLogP15.62
TPSA110.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane with MolForge

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Related Compounds

4-[[5-cyano-3-[[3-cyano-4-naphthalen-2-yl-5-(naphthalen-2-yldiazenyl)thiophen-2-yl]diazenyl]-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
CID 170672458
dilithium;6-[[4-cyano-5-[(2,6-dianilino-5-cyano-4-methyl-3-pyridinyl)diazenyl]thiophen-2-yl]diazenyl]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 21024670
3-[[6-anilino-3-cyano-5-[[3-cyano-5-phenyldiazenyl-4-[3-(propanoylamino)phenyl]thiophen-2-yl]diazenyl]-4-methyl-2-pyridinyl]amino]benzenesulfonic acid
CID 90086424
2-anilino-5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-4-methyl-6-(methylamino)pyridine-3-carbonitrile
CID 58106141
2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 147265125
6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
CID 118002102
4-[[3-[[5-[(4-amino-2-methoxy-5-methylphenyl)diazenyl]-3-cyano-4-naphthalen-2-ylthiophen-2-yl]diazenyl]-5-cyano-4-methyl-6-(4-sulfoanilino)-2-pyridinyl]amino]benzenesulfonic acid
CID 143847805
6-amino-2-anilino-5-[[2,4-dibromo-6-(trifluoromethyl)phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 88556401
2-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]thiophen-2-yl]diazenyl]isoquinolin-2-ium-5,7-disulfonic acid
CID 72651874
2-[[3-[5-[[2-(4-chloroanilino)-6-(4-chloro-3-sulfoanilino)-5-cyano-4-methyl-3-pyridinyl]diazenyl]-4-cyano-2-phenyldiazenylthiophen-3-yl]phenyl]carbamoyl]benzoic acid
CID 90086433
6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231799
3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
CID 88913075

Frequently Asked Questions

What is the IUPAC name of 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane?
The IUPAC name of 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane (CID 161076558) is 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane.
What is the SMILES notation for 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane?
The canonical SMILES for 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane is CC.CC.Cc1c(/N=N/c2c(Nc3ccccc3)nc(Nc3ccccc3)c(C#N)c2C)sc(/N=N/c2c(C)c(C)c3c(C)c(C)c(C)c(C)c3c2C)c1C.
What is the InChIKey of 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane?
The InChIKey is UFIWJJAKOGOUCH-GOMIHYJDSA-N. The full InChI is InChI=1S/C42H42N8S.2C2H6/c1-22-23(2)25(4)36-31(10)37(27(6)26(5)35(36)24(22)3)47-49-41-28(7)29(8)42(51-41)50-48-38-30(9)34(21-43)39(44-32-17-13-11-14-18-32)46-40(38)45-33-19-15-12-16-20-33;2*1-2/h11-20H,1-10H3,(H2,44,45,46);2*1-2H3/b49-47+,50-48+;;.
What are the key properties of 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane?
2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane has a molecular weight of 751.06 g/mol, XLogP of 15.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dianilino-5-[[5-[(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)diazenyl]-3,4-dimethylthiophen-2-yl]diazenyl]-4-methylpyridine-3-carbonitrile;ethane is sourced from PubChem (CID 161076558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).