hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

C100H70I2Mo2N16O6 — CID 139147426

About hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (PubChem CID 139147426) has the molecular formula C100H70I2Mo2N16O6 and a molecular weight of 2037.45 g/mol. Its IUPAC name is hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

Molecular Properties

• Compound Name: hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• PubChem CID: 139147426
• Molecular Formula: C100H70I2Mo2N16O6
• Molecular Weight: 2037.45 g/mol
• Exact Mass: 2040.19
• IUPAC Name: hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• SMILES: CCCCCC.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Mo+3].[Mo+3].[O-2].[O-2].c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1.c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1
• InChI: InChI=1S/2C40H24N8.2C7H5IO2.C6H14.2Mo.2O/c2*1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;2*8-6-3-1-5(2-4-6)7(9)10;1-3-5-6-4-2;;;;/h2*1-24H;2*1-4H,(H,9,10);3-6H2,1-2H3;;;;/q;;;;;2*+3;2*-2/p-2
• InChIKey: XBBKOQVZZYETAZ-UHFFFAOYSA-L
• XLogP: 14.62
• TPSA: 353.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.45
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The IUPAC name of hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (CID 139147426) is hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

What is the SMILES notation for hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The canonical SMILES for hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is CCCCCC.O=C([O-])c1ccc(I)cc1.O=C([O-])c1ccc(I)cc1.[Mo+3].[Mo+3].[O-2].[O-2].c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1.c1cc([C+]2c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc([n-]3)[C+](c3ccncc3)c3ccc2[n-]3)ccn1.

What is the InChIKey of hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The InChIKey is XBBKOQVZZYETAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C40H24N8.2C7H5IO2.C6H14.2Mo.2O/c2*1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;2*8-6-3-1-5(2-4-6)7(9)10;1-3-5-6-4-2;;;;/h2*1-24H;2*1-4H,(H,9,10);3-6H2,1-2H3;;;;/q;;;;;2*+3;2*-2/p-2.

What are the key properties of hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) has a molecular weight of 2037.45 g/mol, XLogP of 14.62, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;bis(4-iodobenzoate);bis(molybdenum(3+));bis(oxygen(2-));bis(5,10,15,20-tetrapyridin-4-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is sourced from PubChem (CID 139147426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).