2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine

C35H37N7O2S3 — CID 59943111

IUPAC2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Sc3c(C)cccc3C)nc(Sc3c(C)cccc3C)n2)c(NS(=O)Oc2ccccc2)c1
InChIInChI=1S/C35H37N7O2S3/c1-7-42(8-2)27-20-21-29(30(22-27)41-47(43)44-28-18-10-9-11-19-28)39-40-33-36-34(45-31-23(3)14-12-15-24(31)4)38-35(37-33)46-32-25(5)16-13-17-26(32)6/h9-22,41H,7-8H2,1-6H3/b40-39+
InChIKeyMKNOTJWIWFAEDJ-XQQUEIPISA-N
MW683.93 g/mol
LogP9.74
Rot. Bonds13

About 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine

2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine (PubChem CID 59943111) has the molecular formula C35H37N7O2S3 and a molecular weight of 683.93 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine
PubChem CID59943111
Molecular FormulaC35H37N7O2S3
Molecular Weight683.93 g/mol
Exact Mass683.22
IUPAC Name2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine
SMILESCCN(CC)c1ccc(/N=N/c2nc(Sc3c(C)cccc3C)nc(Sc3c(C)cccc3C)n2)c(NS(=O)Oc2ccccc2)c1
InChIInChI=1S/C35H37N7O2S3/c1-7-42(8-2)27-20-21-29(30(22-27)41-47(43)44-28-18-10-9-11-19-28)39-40-33-36-34(45-31-23(3)14-12-15-24(31)4)38-35(37-33)46-32-25(5)16-13-17-26(32)6/h9-22,41H,7-8H2,1-6H3/b40-39+
InChIKeyMKNOTJWIWFAEDJ-XQQUEIPISA-N
XLogP9.74
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.93
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
CID 20823496
2-[[4-(diethylamino)-2-[(4-ethylphenoxy)sulfinylamino]phenyl]diazenyl]-4,6-bis[(2-methylpropan-2-yl)oxy]-1,3,5-triazine
CID 20581949
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)diazenyl]-1-N,1-N-diethyl-3-N-(phenoxymethyl)benzene-1,3-diamine
CID 20726419
N-[5-(diethylamino)-2-[(4,6-dimethyl-1,3,5-triazin-2-yl)diazenyl]phenyl]benzamide
CID 59943104
N,N-diethyl-5-methylnaphthalen-2-amine
CID 22944612
2-[[4,6-bis[3-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanol;3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methyl-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylbenzenesulfonic acid;methane
CID 161163448
2-[[4,6-bis[2-[(4-chlorothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
CID 159086978
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
3-[4-(diethylamino)-2-methylphenyl]imino-1-(4-methoxyphenyl)-2-phenyliminopropan-1-one
CID 87876579
1-N,1-N-diethyl-3-N,4-dimethylbenzene-1,3-diamine
CID 142930893
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
3-[[2-[[4-benzylsulfanyl-6-[2-[(4-chloro-5-sulfothieno[2,3-c][1,2]thiazol-3-yl)diazenyl]-5-(diethylamino)anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-chlorothieno[2,3-c][1,2]thiazole-5-sulfonic acid
CID 90226493

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine?
The IUPAC name of 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine (CID 59943111) is 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine.
What is the SMILES notation for 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine?
The canonical SMILES for 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine is CCN(CC)c1ccc(/N=N/c2nc(Sc3c(C)cccc3C)nc(Sc3c(C)cccc3C)n2)c(NS(=O)Oc2ccccc2)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine?
The InChIKey is MKNOTJWIWFAEDJ-XQQUEIPISA-N. The full InChI is InChI=1S/C35H37N7O2S3/c1-7-42(8-2)27-20-21-29(30(22-27)41-47(43)44-28-18-10-9-11-19-28)39-40-33-36-34(45-31-23(3)14-12-15-24(31)4)38-35(37-33)46-32-25(5)16-13-17-26(32)6/h9-22,41H,7-8H2,1-6H3/b40-39+.
What are the key properties of 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine?
2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine has a molecular weight of 683.93 g/mol, XLogP of 9.74, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-(phenoxysulfinylamino)phenyl]diazenyl]-4,6-bis[(2,6-dimethylphenyl)sulfanyl]-1,3,5-triazine is sourced from PubChem (CID 59943111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).