2,12-dibromoporphyrin

C20H10Br2N4 — CID 69027224

IUPAC2,12-dibromoporphyrin
SMILESBrC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C(Br)=C3)C=C1
InChIInChI=1S/C20H10Br2N4/c21-17-7-15-5-11-1-3-13(23-11)9-19-18(22)8-16(26-19)6-12-2-4-14(24-12)10-20(17)25-15/h1-10H/b11-5-,12-6-,13-9-,14-10-,15-5-,16-6-,19-9-,20-10-
InChIKeyBFUVLAINEBMCFC-UOFOSMRMSA-N
MW466.14 g/mol
LogP5.02
Rot. Bonds

About 2,12-dibromoporphyrin

2,12-dibromoporphyrin (PubChem CID 69027224) has the molecular formula C20H10Br2N4 and a molecular weight of 466.14 g/mol. Its IUPAC name is 2,12-dibromoporphyrin.

Molecular Properties

Compound Name2,12-dibromoporphyrin
PubChem CID69027224
Molecular FormulaC20H10Br2N4
Molecular Weight466.14 g/mol
Exact Mass463.93
IUPAC Name2,12-dibromoporphyrin
SMILESBrC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C(Br)=C3)C=C1
InChIInChI=1S/C20H10Br2N4/c21-17-7-15-5-11-1-3-13(23-11)9-19-18(22)8-16(26-19)6-12-2-4-14(24-12)10-20(17)25-15/h1-10H/b11-5-,12-6-,13-9-,14-10-,15-5-,16-6-,19-9-,20-10-
InChIKeyBFUVLAINEBMCFC-UOFOSMRMSA-N
XLogP5.02
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.14
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,12-dibromoporphyrin?
The IUPAC name of 2,12-dibromoporphyrin (CID 69027224) is 2,12-dibromoporphyrin.
What is the SMILES notation for 2,12-dibromoporphyrin?
The canonical SMILES for 2,12-dibromoporphyrin is BrC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C(Br)=C3)C=C1.
What is the InChIKey of 2,12-dibromoporphyrin?
The InChIKey is BFUVLAINEBMCFC-UOFOSMRMSA-N. The full InChI is InChI=1S/C20H10Br2N4/c21-17-7-15-5-11-1-3-13(23-11)9-19-18(22)8-16(26-19)6-12-2-4-14(24-12)10-20(17)25-15/h1-10H/b11-5-,12-6-,13-9-,14-10-,15-5-,16-6-,19-9-,20-10-.
What are the key properties of 2,12-dibromoporphyrin?
2,12-dibromoporphyrin has a molecular weight of 466.14 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 2,12-dibromoporphyrin is sourced from PubChem (CID 69027224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).