Ga-Protoporphyrin IX

C34H32GaN4O4 — CID 16683899

IUPAC—
SMILESC=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Ga]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2
InChIInChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyBTKUYPMJNTVOBU-RGGAHWMASA-L
MW630.38 g/mol
LogP4.36
Rot. Bonds8

About Ga-Protoporphyrin IX

Ga-Protoporphyrin IX (PubChem CID 16683899) has the molecular formula C34H32GaN4O4 and a molecular weight of 630.38 g/mol.

Molecular Properties

Compound NameGa-Protoporphyrin IX
PubChem CID16683899
Molecular FormulaC34H32GaN4O4
Molecular Weight630.38 g/mol
Exact Mass629.17
IUPAC Name—
SMILESC=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Ga]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2
InChIInChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyBTKUYPMJNTVOBU-RGGAHWMASA-L
XLogP4.36
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ga-Protoporphyrin IX?
The IUPAC name of Ga-Protoporphyrin IX (CID 16683899) is not available.
What is the SMILES notation for Ga-Protoporphyrin IX?
The canonical SMILES for Ga-Protoporphyrin IX is C=CC1=C(C)/C2=C/c3c(C=C)c(C)c4n3[Ga]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2.
What is the InChIKey of Ga-Protoporphyrin IX?
The InChIKey is BTKUYPMJNTVOBU-RGGAHWMASA-L. The full InChI is InChI=1S/C34H34N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.
What are the key properties of Ga-Protoporphyrin IX?
Ga-Protoporphyrin IX has a molecular weight of 630.38 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ga-Protoporphyrin IX is sourced from PubChem (CID 16683899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).