4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)

C56H74N4O10S2 — CID 157102151

IUPAC4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)
SMILESCC(C)(C)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(C)(C)C)cc2)cc1.CCC(CC)CC.CCC(CC)CC
InChIInChI=1S/C42H42N4O10S2.2C7H16/c1-41(2,3)37-35(39(47)45(43-37)29-11-19-33(20-12-29)57(49,50)51)25-27-7-15-31(16-8-27)55-23-24-56-32-17-9-28(10-18-32)26-36-38(42(4,5)6)44-46(40(36)48)30-13-21-34(22-14-30)58(52,53)54;2*1-4-7(5-2)6-3/h7-22,25-26H,23-24H2,1-6H3,(H,49,50,51)(H,52,53,54);2*7H,4-6H2,1-3H3/b35-25+,36-26+;;
InChIKeyAFWSBVAURKSNCN-DWMVAVLBSA-N
MW1027.36 g/mol
LogP12.97
Rot. Bonds17

About 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)

4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane) (PubChem CID 157102151) has the molecular formula C56H74N4O10S2 and a molecular weight of 1027.36 g/mol. Its IUPAC name is 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane).

Molecular Properties

Compound Name4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)
PubChem CID157102151
Molecular FormulaC56H74N4O10S2
Molecular Weight1027.36 g/mol
Exact Mass1026.48
IUPAC Name4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)
SMILESCC(C)(C)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(C)(C)C)cc2)cc1.CCC(CC)CC.CCC(CC)CC
InChIInChI=1S/C42H42N4O10S2.2C7H16/c1-41(2,3)37-35(39(47)45(43-37)29-11-19-33(20-12-29)57(49,50)51)25-27-7-15-31(16-8-27)55-23-24-56-32-17-9-28(10-18-32)26-36-38(42(4,5)6)44-46(40(36)48)30-13-21-34(22-14-30)58(52,53)54;2*1-4-7(5-2)6-3/h7-22,25-26H,23-24H2,1-6H3,(H,49,50,51)(H,52,53,54);2*7H,4-6H2,1-3H3/b35-25+,36-26+;;
InChIKeyAFWSBVAURKSNCN-DWMVAVLBSA-N
XLogP12.97
TPSA192.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.36
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)?
The IUPAC name of 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane) (CID 157102151) is 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane).
What is the SMILES notation for 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)?
The canonical SMILES for 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane) is CC(C)(C)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C/c1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C(C)(C)C)cc2)cc1.CCC(CC)CC.CCC(CC)CC.
What is the InChIKey of 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)?
The InChIKey is AFWSBVAURKSNCN-DWMVAVLBSA-N. The full InChI is InChI=1S/C42H42N4O10S2.2C7H16/c1-41(2,3)37-35(39(47)45(43-37)29-11-19-33(20-12-29)57(49,50)51)25-27-7-15-31(16-8-27)55-23-24-56-32-17-9-28(10-18-32)26-36-38(42(4,5)6)44-46(40(36)48)30-13-21-34(22-14-30)58(52,53)54;2*1-4-7(5-2)6-3/h7-22,25-26H,23-24H2,1-6H3,(H,49,50,51)(H,52,53,54);2*7H,4-6H2,1-3H3/b35-25+,36-26+;;.
What are the key properties of 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane)?
4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane) has a molecular weight of 1027.36 g/mol, XLogP of 12.97, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-3-tert-butyl-4-[[4-[2-[4-[(E)-[3-tert-butyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;bis(3-ethylpentane) is sourced from PubChem (CID 157102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).