1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine

C29H19Cl4N2+ — CID 139244885

IUPAC1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine
SMILESCN1c2cccc(Cl)c2C(=Cc2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C29H19Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-15H,1-2H3/q+1
InChIKeyPQZWAOCNRJNOLC-UHFFFAOYSA-N
MW537.30 g/mol
LogP9.10
Rot. Bonds1

About 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine

1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine (PubChem CID 139244885) has the molecular formula C29H19Cl4N2+ and a molecular weight of 537.30 g/mol. Its IUPAC name is 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine.

Molecular Properties

Compound Name1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine
PubChem CID139244885
Molecular FormulaC29H19Cl4N2+
Molecular Weight537.30 g/mol
Exact Mass535.03
IUPAC Name1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine
SMILESCN1c2cccc(Cl)c2C(=Cc2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21
InChIInChI=1S/C29H19Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-15H,1-2H3/q+1
InChIKeyPQZWAOCNRJNOLC-UHFFFAOYSA-N
XLogP9.10
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine?
The IUPAC name of 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine (CID 139244885) is 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine.
What is the SMILES notation for 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine?
The canonical SMILES for 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine is CN1c2cccc(Cl)c2C(=Cc2c3c(Cl)cccc3[n+](C)c3cccc(Cl)c23)c2c(Cl)cccc21.
What is the InChIKey of 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine?
The InChIKey is PQZWAOCNRJNOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl4N2/c1-34-22-11-3-7-18(30)26(22)16(27-19(31)8-4-12-23(27)34)15-17-28-20(32)9-5-13-24(28)35(2)25-14-6-10-21(33)29(17)25/h3-15H,1-2H3/q+1.
What are the key properties of 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine?
1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine has a molecular weight of 537.30 g/mol, XLogP of 9.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-9-[(1,8-dichloro-10-methylacridin-10-ium-9-yl)methylidene]-10-methylacridine is sourced from PubChem (CID 139244885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).