heptakis(4-aminobenzoate);manganese

C49H42MnN7O14-7 — CID 101030419

IUPACheptakis(4-aminobenzoate);manganese
SMILESNc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Mn]
InChIInChI=1S/7C7H7NO2.Mn/c7*8-6-3-1-5(2-4-6)7(9)10;/h7*1-4H,8H2,(H,9,10);/p-7
InChIKeyYGVRNDKDFUQKSB-UHFFFAOYSA-G
MW1007.85 g/mol
LogP-2.58
Rot. Bonds7

About heptakis(4-aminobenzoate);manganese

heptakis(4-aminobenzoate);manganese (PubChem CID 101030419) has the molecular formula C49H42MnN7O14-7 and a molecular weight of 1007.85 g/mol. Its IUPAC name is heptakis(4-aminobenzoate);manganese.

Molecular Properties

Compound Nameheptakis(4-aminobenzoate);manganese
PubChem CID101030419
Molecular FormulaC49H42MnN7O14-7
Molecular Weight1007.85 g/mol
Exact Mass1007.22
IUPAC Nameheptakis(4-aminobenzoate);manganese
SMILESNc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Mn]
InChIInChI=1S/7C7H7NO2.Mn/c7*8-6-3-1-5(2-4-6)7(9)10;/h7*1-4H,8H2,(H,9,10);/p-7
InChIKeyYGVRNDKDFUQKSB-UHFFFAOYSA-G
XLogP-2.58
TPSA463.05 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.85
LogP ≤ 5-2.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptakis(4-aminobenzoate);manganese?
The IUPAC name of heptakis(4-aminobenzoate);manganese (CID 101030419) is heptakis(4-aminobenzoate);manganese.
What is the SMILES notation for heptakis(4-aminobenzoate);manganese?
The canonical SMILES for heptakis(4-aminobenzoate);manganese is Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.Nc1ccc(C(=O)[O-])cc1.[Mn].
What is the InChIKey of heptakis(4-aminobenzoate);manganese?
The InChIKey is YGVRNDKDFUQKSB-UHFFFAOYSA-G. The full InChI is InChI=1S/7C7H7NO2.Mn/c7*8-6-3-1-5(2-4-6)7(9)10;/h7*1-4H,8H2,(H,9,10);/p-7.
What are the key properties of heptakis(4-aminobenzoate);manganese?
heptakis(4-aminobenzoate);manganese has a molecular weight of 1007.85 g/mol, XLogP of -2.58, 7 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(4-aminobenzoate);manganese is sourced from PubChem (CID 101030419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).