hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate

C42H22N6Na6O18S6 — CID 138395880

IUPAChexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3nn(-c4ccc(C=Cc5ccc(C=Cc6ccc(-n7nc8ccc9c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc9c8n7)cc6S(=O)(=O)[O-])cc5)c(S(=O)(=O)[O-])c4)nc3c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H28N6O18S6.6Na/c49-67(50,51)29-19-33-31(39(21-29)71(61,62)63)13-15-35-41(33)45-47(43-35)27-11-9-25(37(17-27)69(55,56)57)7-5-23-1-2-24(4-3-23)6-8-26-10-12-28(18-38(26)70(58,59)60)48-44-36-16-14-32-34(42(36)46-48)20-30(68(52,53)54)22-40(32)72(64,65)66;;;;;;/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6
InChIKeyOJCRUODGZPTZNQ-UHFFFAOYSA-H
MW1229.00 g/mol
LogP-14.75
Rot. Bonds12

About hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate

hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate (PubChem CID 138395880) has the molecular formula C42H22N6Na6O18S6 and a molecular weight of 1229.00 g/mol. Its IUPAC name is hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate.

Molecular Properties

Compound Namehexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
PubChem CID138395880
Molecular FormulaC42H22N6Na6O18S6
Molecular Weight1229.00 g/mol
Exact Mass1227.87
IUPAC Namehexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3nn(-c4ccc(C=Cc5ccc(C=Cc6ccc(-n7nc8ccc9c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc9c8n7)cc6S(=O)(=O)[O-])cc5)c(S(=O)(=O)[O-])c4)nc3c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H28N6O18S6.6Na/c49-67(50,51)29-19-33-31(39(21-29)71(61,62)63)13-15-35-41(33)45-47(43-35)27-11-9-25(37(17-27)69(55,56)57)7-5-23-1-2-24(4-3-23)6-8-26-10-12-28(18-38(26)70(58,59)60)48-44-36-16-14-32-34(42(36)46-48)20-30(68(52,53)54)22-40(32)72(64,65)66;;;;;;/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6
InChIKeyOJCRUODGZPTZNQ-UHFFFAOYSA-H
XLogP-14.75
TPSA404.62 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.00
LogP ≤ 5-14.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?
The IUPAC name of hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate (CID 138395880) is hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate.
What is the SMILES notation for hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?
The canonical SMILES for hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3nn(-c4ccc(C=Cc5ccc(C=Cc6ccc(-n7nc8ccc9c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc9c8n7)cc6S(=O)(=O)[O-])cc5)c(S(=O)(=O)[O-])c4)nc3c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?
The InChIKey is OJCRUODGZPTZNQ-UHFFFAOYSA-H. The full InChI is InChI=1S/C42H28N6O18S6.6Na/c49-67(50,51)29-19-33-31(39(21-29)71(61,62)63)13-15-35-41(33)45-47(43-35)27-11-9-25(37(17-27)69(55,56)57)7-5-23-1-2-24(4-3-23)6-8-26-10-12-28(18-38(26)70(58,59)60)48-44-36-16-14-32-34(42(36)46-48)20-30(68(52,53)54)22-40(32)72(64,65)66;;;;;;/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate?
hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate has a molecular weight of 1229.00 g/mol, XLogP of -14.75, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[4-[2-[4-[2-[4-(6,8-disulfonatobenzo[e]benzotriazol-2-yl)-2-sulfonatophenyl]ethenyl]phenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6,8-disulfonate is sourced from PubChem (CID 138395880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).