Diphenyl Blue

C34H28N6NaO14S4 — CID 156592306

IUPAC—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na]
InChIInChI=1S/C34H28N6O14S4.Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/b39-37+,40-38+;
InChIKeyFXPOHRBKUILUTB-IJKDMPGWSA-N
MW895.88 g/mol
LogP6.29
Rot. Bonds9

About Diphenyl Blue

Diphenyl Blue (PubChem CID 156592306) has the molecular formula C34H28N6NaO14S4 and a molecular weight of 895.88 g/mol.

Molecular Properties

Compound NameDiphenyl Blue
PubChem CID156592306
Molecular FormulaC34H28N6NaO14S4
Molecular Weight895.88 g/mol
Exact Mass895.04
IUPAC Name—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na]
InChIInChI=1S/C34H28N6O14S4.Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/b39-37+,40-38+;
InChIKeyFXPOHRBKUILUTB-IJKDMPGWSA-N
XLogP6.29
TPSA359.42 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500895.88
LogP ≤ 56.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Diphenyl Blue?
The IUPAC name of Diphenyl Blue (CID 156592306) is not available.
What is the SMILES notation for Diphenyl Blue?
The canonical SMILES for Diphenyl Blue is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].
What is the InChIKey of Diphenyl Blue?
The InChIKey is FXPOHRBKUILUTB-IJKDMPGWSA-N. The full InChI is InChI=1S/C34H28N6O14S4.Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/b39-37+,40-38+;.
What are the key properties of Diphenyl Blue?
Diphenyl Blue has a molecular weight of 895.88 g/mol, XLogP of 6.29, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Diphenyl Blue is sourced from PubChem (CID 156592306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).