Protoporphyrin Ix Containing Indium

C34H48InN4O4 — CID 139033343

IUPAC—
SMILESC=CC1=C(C)C2CC3C(C=C)=C(C)C4CC5NC(CC6C(CCC(=O)O)C(C)C(CC1N2)N6[In]N43)C(CCC(=O)O)=C5C
InChIInChI=1S/C34H48N4O4.In/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;/h7-8,20,24-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2
InChIKeyOIFQDMDZAWMWKZ-UHFFFAOYSA-N
MW691.60 g/mol
LogP4.20
Rot. Bonds8

About Protoporphyrin Ix Containing Indium

Protoporphyrin Ix Containing Indium (PubChem CID 139033343) has the molecular formula C34H48InN4O4 and a molecular weight of 691.60 g/mol.

Molecular Properties

Compound NameProtoporphyrin Ix Containing Indium
PubChem CID139033343
Molecular FormulaC34H48InN4O4
Molecular Weight691.60 g/mol
Exact Mass691.27
IUPAC Name—
SMILESC=CC1=C(C)C2CC3C(C=C)=C(C)C4CC5NC(CC6C(CCC(=O)O)C(C)C(CC1N2)N6[In]N43)C(CCC(=O)O)=C5C
InChIInChI=1S/C34H48N4O4.In/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;/h7-8,20,24-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2
InChIKeyOIFQDMDZAWMWKZ-UHFFFAOYSA-N
XLogP4.20
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.60
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Protoporphyrin Ix Containing Indium?
The IUPAC name of Protoporphyrin Ix Containing Indium (CID 139033343) is not available.
What is the SMILES notation for Protoporphyrin Ix Containing Indium?
The canonical SMILES for Protoporphyrin Ix Containing Indium is C=CC1=C(C)C2CC3C(C=C)=C(C)C4CC5NC(CC6C(CCC(=O)O)C(C)C(CC1N2)N6[In]N43)C(CCC(=O)O)=C5C.
What is the InChIKey of Protoporphyrin Ix Containing Indium?
The InChIKey is OIFQDMDZAWMWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O4.In/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;/h7-8,20,24-32,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2.
What are the key properties of Protoporphyrin Ix Containing Indium?
Protoporphyrin Ix Containing Indium has a molecular weight of 691.60 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Protoporphyrin Ix Containing Indium is sourced from PubChem (CID 139033343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).