iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide

C38H70FeN4S2 — CID 11963907

IUPACiron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide
SMILESCCC1C2CC3[N-]C(CC4[N-]C(CC5[N-]C(CC([N-]2)C1CC)C(CC)C5CC)C(CC)C4CC)C(CC)C3CC.[CH2-]S.[CH2-]S.[Fe+6]
InChIInChI=1S/C36H64N4.2CH3S.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2;/h21-36H,9-20H2,1-8H3;2*2H,1H2;/q-4;2*-1;+6
InChIKeyFWFUOHAWVZLJJG-UHFFFAOYSA-N
MW702.98 g/mol
LogP11.68
Rot. Bonds8

About iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide

iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide (PubChem CID 11963907) has the molecular formula C38H70FeN4S2 and a molecular weight of 702.98 g/mol. Its IUPAC name is iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide.

Molecular Properties

Compound Nameiron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide
PubChem CID11963907
Molecular FormulaC38H70FeN4S2
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Nameiron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide
SMILESCCC1C2CC3[N-]C(CC4[N-]C(CC5[N-]C(CC([N-]2)C1CC)C(CC)C5CC)C(CC)C4CC)C(CC)C3CC.[CH2-]S.[CH2-]S.[Fe+6]
InChIInChI=1S/C36H64N4.2CH3S.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2;/h21-36H,9-20H2,1-8H3;2*2H,1H2;/q-4;2*-1;+6
InChIKeyFWFUOHAWVZLJJG-UHFFFAOYSA-N
XLogP11.68
TPSA56.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine;7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine;2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 158888597
5,10-Dicyclohexyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide;silver
CID 5250321

Frequently Asked Questions

What is the IUPAC name of iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide?
The IUPAC name of iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide (CID 11963907) is iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide.
What is the SMILES notation for iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide?
The canonical SMILES for iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide is CCC1C2CC3[N-]C(CC4[N-]C(CC5[N-]C(CC([N-]2)C1CC)C(CC)C5CC)C(CC)C4CC)C(CC)C3CC.[CH2-]S.[CH2-]S.[Fe+6].
What is the InChIKey of iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide?
The InChIKey is FWFUOHAWVZLJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N4.2CH3S.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2;/h21-36H,9-20H2,1-8H3;2*2H,1H2;/q-4;2*-1;+6.
What are the key properties of iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide?
iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide has a molecular weight of 702.98 g/mol, XLogP of 11.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron(6+);methanethiol;2,3,7,8,12,13,17,18-octaethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20-icosahydroporphyrin-21,22,23,24-tetraide is sourced from PubChem (CID 11963907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).