ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium

C26H27N4O7S2Y- — CID 160903033

IUPACethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
SMILESCC.CC.O=S(=O)(O)c1ccc2c(O)c(/N=N/c3[c-]cc(/N=N/c4ccccc4)cc3)c(SOOO)cc2c1.[Y]
InChIInChI=1S/C22H15N4O7S2.2C2H6.Y/c27-22-19-11-10-18(35(29,30)31)12-14(19)13-20(34-33-32-28)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15;2*1-2;/h1-8,10-13,27-28H,(H,29,30,31);2*1-2H3;/q-1;;;/b24-23+,26-25+;;;
InChIKeyPPZLUCHSBGNNOZ-VOSXBMHLSA-N
MW660.56 g/mol
LogP8.90
Rot. Bonds8

About ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium

ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium (PubChem CID 160903033) has the molecular formula C26H27N4O7S2Y- and a molecular weight of 660.56 g/mol. Its IUPAC name is ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium.

Molecular Properties

Compound Nameethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
PubChem CID160903033
Molecular FormulaC26H27N4O7S2Y-
Molecular Weight660.56 g/mol
Exact Mass660.04
IUPAC Nameethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
SMILESCC.CC.O=S(=O)(O)c1ccc2c(O)c(/N=N/c3[c-]cc(/N=N/c4ccccc4)cc3)c(SOOO)cc2c1.[Y]
InChIInChI=1S/C22H15N4O7S2.2C2H6.Y/c27-22-19-11-10-18(35(29,30)31)12-14(19)13-20(34-33-32-28)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15;2*1-2;/h1-8,10-13,27-28H,(H,29,30,31);2*1-2H3;/q-1;;;/b24-23+,26-25+;;;
InChIKeyPPZLUCHSBGNNOZ-VOSXBMHLSA-N
XLogP8.90
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.56
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
4-[(4,6-dimethyl-1,3,5-triazin-2-yl)-methylamino]-5-hydroxy-6-phenyldiazenyl-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136652704
ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 137046301
ethane;2-[[4-(methyldiazenyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol;naphthalene;propane
CID 162161563
N-[6-[[2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135978892
5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
CID 135962525
2-[[1-hydroxy-6-methyl-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135731568
6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-methylphenyl)diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
CID 135978946
5-amino-4-hydroxy-3,6-bis[(4-methylsulfonylphenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;ethane
CID 136511089
CID 170850429
CID 170850429
3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962530
2-[[1-hydroxy-8-methyl-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135731571

Frequently Asked Questions

What is the IUPAC name of ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium?
The IUPAC name of ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium (CID 160903033) is ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium.
What is the SMILES notation for ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium?
The canonical SMILES for ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium is CC.CC.O=S(=O)(O)c1ccc2c(O)c(/N=N/c3[c-]cc(/N=N/c4ccccc4)cc3)c(SOOO)cc2c1.[Y].
What is the InChIKey of ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium?
The InChIKey is PPZLUCHSBGNNOZ-VOSXBMHLSA-N. The full InChI is InChI=1S/C22H15N4O7S2.2C2H6.Y/c27-22-19-11-10-18(35(29,30)31)12-14(19)13-20(34-33-32-28)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15;2*1-2;/h1-8,10-13,27-28H,(H,29,30,31);2*1-2H3;/q-1;;;/b24-23+,26-25+;;;.
What are the key properties of ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium?
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium has a molecular weight of 660.56 g/mol, XLogP of 8.90, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium is sourced from PubChem (CID 160903033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).