2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid

C25H21N3O3S — CID 21118850

IUPAC2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
SMILESNc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(N)cc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-20-11-5-17(6-12-20)25(18-7-13-21(27)14-8-18)19-9-15-22(16-10-19)28-23-3-1-2-4-24(23)32(29,30)31/h1-16H,26-27H2,(H,29,30,31)
InChIKeyMIFMAPSFSVENPK-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.80
Rot. Bonds4

About 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid

2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid (PubChem CID 21118850) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
PubChem CID21118850
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid
SMILESNc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(N)cc2)cc1
InChIInChI=1S/C25H21N3O3S/c26-20-11-5-17(6-12-20)25(18-7-13-21(27)14-8-18)19-9-15-22(16-10-19)28-23-3-1-2-4-24(23)32(29,30)31/h1-16H,26-27H2,(H,29,30,31)
InChIKeyMIFMAPSFSVENPK-UHFFFAOYSA-N
XLogP4.80
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid?
The IUPAC name of 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid (CID 21118850) is 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid is Nc1ccc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid?
The InChIKey is MIFMAPSFSVENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c26-20-11-5-17(6-12-20)25(18-7-13-21(27)14-8-18)19-9-15-22(16-10-19)28-23-3-1-2-4-24(23)32(29,30)31/h1-16H,26-27H2,(H,29,30,31).
What are the key properties of 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid?
2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid has a molecular weight of 443.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid is sourced from PubChem (CID 21118850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).