2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

C40H26N8O12S4 — CID 102208406

IUPAC2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/N=N/c5ccc(/C=C/c6ccc(-n7nc8cc(S(=O)(=O)O)c9ccccc9c8n7)cc6S(=O)(=O)O)c(S(=O)(=O)O)c5)cc4)nc32)c1
InChIInChI=1S/C40H26N8O12S4/c49-61(50,51)30-16-17-31-25(19-30)9-18-34-39(31)45-47(43-34)28-14-11-26(12-15-28)41-42-27-10-7-23(36(20-27)62(52,53)54)5-6-24-8-13-29(21-37(24)63(55,56)57)48-44-35-22-38(64(58,59)60)32-3-1-2-4-33(32)40(35)46-48/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b6-5+,42-41+
InChIKeyKAAMFAWTGWTDAU-FRGWIILMSA-N
MW938.96 g/mol
LogP7.03
Rot. Bonds10

About 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid

2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (PubChem CID 102208406) has the molecular formula C40H26N8O12S4 and a molecular weight of 938.96 g/mol. Its IUPAC name is 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
PubChem CID102208406
Molecular FormulaC40H26N8O12S4
Molecular Weight938.96 g/mol
Exact Mass938.06
IUPAC Name2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/N=N/c5ccc(/C=C/c6ccc(-n7nc8cc(S(=O)(=O)O)c9ccccc9c8n7)cc6S(=O)(=O)O)c(S(=O)(=O)O)c5)cc4)nc32)c1
InChIInChI=1S/C40H26N8O12S4/c49-61(50,51)30-16-17-31-25(19-30)9-18-34-39(31)45-47(43-34)28-14-11-26(12-15-28)41-42-27-10-7-23(36(20-27)62(52,53)54)5-6-24-8-13-29(21-37(24)63(55,56)57)48-44-35-22-38(64(58,59)60)32-3-1-2-4-33(32)40(35)46-48/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b6-5+,42-41+
InChIKeyKAAMFAWTGWTDAU-FRGWIILMSA-N
XLogP7.03
TPSA303.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.96
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?
The IUPAC name of 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid (CID 102208406) is 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid.
What is the SMILES notation for 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?
The canonical SMILES for 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(/N=N/c5ccc(/C=C/c6ccc(-n7nc8cc(S(=O)(=O)O)c9ccccc9c8n7)cc6S(=O)(=O)O)c(S(=O)(=O)O)c5)cc4)nc32)c1.
What is the InChIKey of 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?
The InChIKey is KAAMFAWTGWTDAU-FRGWIILMSA-N. The full InChI is InChI=1S/C40H26N8O12S4/c49-61(50,51)30-16-17-31-25(19-30)9-18-34-39(31)45-47(43-34)28-14-11-26(12-15-28)41-42-27-10-7-23(36(20-27)62(52,53)54)5-6-24-8-13-29(21-37(24)63(55,56)57)48-44-35-22-38(64(58,59)60)32-3-1-2-4-33(32)40(35)46-48/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b6-5+,42-41+.
What are the key properties of 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid?
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid has a molecular weight of 938.96 g/mol, XLogP of 7.03, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid is sourced from PubChem (CID 102208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).