3-(21,22-dihydroporphyrin-2-yl)aniline;manganese

C26H19MnN5 — CID 175045676

IUPAC3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
SMILESNc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1.[Mn]
InChIInChI=1S/C26H19N5.Mn/c27-17-3-1-2-16(10-17)25-14-24-13-22-7-6-20(29-22)11-18-4-5-19(28-18)12-21-8-9-23(30-21)15-26(25)31-24;/h1-15,29,31H,27H2;/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,26-15-;
InChIKeyVMWHTWUWMUAEMX-LSEBBXRNSA-N
MW456.41 g/mol
LogP5.90
Rot. Bonds1

About 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese

3-(21,22-dihydroporphyrin-2-yl)aniline;manganese (PubChem CID 175045676) has the molecular formula C26H19MnN5 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese.

Molecular Properties

Compound Name3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
PubChem CID175045676
Molecular FormulaC26H19MnN5
Molecular Weight456.41 g/mol
Exact Mass456.10
IUPAC Name3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
SMILESNc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1.[Mn]
InChIInChI=1S/C26H19N5.Mn/c27-17-3-1-2-16(10-17)25-14-24-13-22-7-6-20(29-22)11-18-4-5-19(28-18)12-21-8-9-23(30-21)15-26(25)31-24;/h1-15,29,31H,27H2;/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,26-15-;
InChIKeyVMWHTWUWMUAEMX-LSEBBXRNSA-N
XLogP5.90
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 157119570
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CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
CID 70566297
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
2-(2,5-difluorophenyl)-21,22-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese?
The IUPAC name of 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese (CID 175045676) is 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese.
What is the SMILES notation for 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese?
The canonical SMILES for 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese is Nc1cccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c1.[Mn].
What is the InChIKey of 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese?
The InChIKey is VMWHTWUWMUAEMX-LSEBBXRNSA-N. The full InChI is InChI=1S/C26H19N5.Mn/c27-17-3-1-2-16(10-17)25-14-24-13-22-7-6-20(29-22)11-18-4-5-19(28-18)12-21-8-9-23(30-21)15-26(25)31-24;/h1-15,29,31H,27H2;/b18-11-,19-12-,20-11-,21-12-,22-13-,23-15-,24-13-,26-15-;.
What are the key properties of 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese?
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese has a molecular weight of 456.41 g/mol, XLogP of 5.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(21,22-dihydroporphyrin-2-yl)aniline;manganese is sourced from PubChem (CID 175045676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).