7,12-dibromo-2-deuterioporphyrin;zinc

C20H10Br2N4Zn — CID 87959625

IUPAC7,12-dibromo-2-deuterioporphyrin;zinc
SMILES[2H]C1=C/C2=C/C3=N\C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4Br)C=C3Br.[Zn]
InChIInChI=1S/C20H10Br2N4.Zn/c21-17-7-15-6-13-2-1-11(23-13)5-12-3-4-14(24-12)9-19-18(22)8-16(26-19)10-20(17)25-15;/h1-10H;/b11-5-,12-5-,13-6-,14-9-,15-6-,16-10-,19-9-,20-10-;/i3D;
InChIKeyFBJUBUCRYUQJCU-KGJWGPCVSA-N
MW532.53 g/mol
LogP5.02
Rot. Bonds

About 7,12-dibromo-2-deuterioporphyrin;zinc

7,12-dibromo-2-deuterioporphyrin;zinc (PubChem CID 87959625) has the molecular formula C20H10Br2N4Zn and a molecular weight of 532.53 g/mol. Its IUPAC name is 7,12-dibromo-2-deuterioporphyrin;zinc.

Molecular Properties

Compound Name7,12-dibromo-2-deuterioporphyrin;zinc
PubChem CID87959625
Molecular FormulaC20H10Br2N4Zn
Molecular Weight532.53 g/mol
Exact Mass528.86
IUPAC Name7,12-dibromo-2-deuterioporphyrin;zinc
SMILES[2H]C1=C/C2=C/C3=N\C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4Br)C=C3Br.[Zn]
InChIInChI=1S/C20H10Br2N4.Zn/c21-17-7-15-6-13-2-1-11(23-13)5-12-3-4-14(24-12)9-19-18(22)8-16(26-19)10-20(17)25-15;/h1-10H;/b11-5-,12-5-,13-6-,14-9-,15-6-,16-10-,19-9-,20-10-;/i3D;
InChIKeyFBJUBUCRYUQJCU-KGJWGPCVSA-N
XLogP5.02
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,12-dibromo-2-deuterioporphyrin;zinc?
The IUPAC name of 7,12-dibromo-2-deuterioporphyrin;zinc (CID 87959625) is 7,12-dibromo-2-deuterioporphyrin;zinc.
What is the SMILES notation for 7,12-dibromo-2-deuterioporphyrin;zinc?
The canonical SMILES for 7,12-dibromo-2-deuterioporphyrin;zinc is [2H]C1=C/C2=C/C3=N\C(=C/C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4Br)C=C3Br.[Zn].
What is the InChIKey of 7,12-dibromo-2-deuterioporphyrin;zinc?
The InChIKey is FBJUBUCRYUQJCU-KGJWGPCVSA-N. The full InChI is InChI=1S/C20H10Br2N4.Zn/c21-17-7-15-6-13-2-1-11(23-13)5-12-3-4-14(24-12)9-19-18(22)8-16(26-19)10-20(17)25-15;/h1-10H;/b11-5-,12-5-,13-6-,14-9-,15-6-,16-10-,19-9-,20-10-;/i3D;.
What are the key properties of 7,12-dibromo-2-deuterioporphyrin;zinc?
7,12-dibromo-2-deuterioporphyrin;zinc has a molecular weight of 532.53 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dibromo-2-deuterioporphyrin;zinc is sourced from PubChem (CID 87959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).