tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide

C56H67LaN4O7- — CID 139183104

About tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide

tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide (PubChem CID 139183104) has the molecular formula C56H67LaN4O7- and a molecular weight of 1047.08 g/mol. Its IUPAC name is tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide
• PubChem CID: 139183104
• Molecular Formula: C56H67LaN4O7-
• Molecular Weight: 1047.08 g/mol
• Exact Mass: 1046.41
• IUPAC Name: tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide
• SMILES: COCCOC.COCCOC.COCCOC.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.[La]
• InChI: InChI=1S/C44H37N4O.3C4H10O2.La/c1-24-20-26(3)40(27(4)21-24)43-36-14-12-32(45-36)33-13-15-37(46-33)44(41-28(5)22-25(2)23-29(41)6)39-19-17-35(48-39)42(34-16-18-38(43)47-34)30-8-10-31(49-7)11-9-30;3*1-5-3-4-6-2;/h8-23H,1-7H3;3*3-4H2,1-2H3;/q-1
• InChIKey: XAPFVDWLMKMKKN-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 121.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.08
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide?

The IUPAC name of tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide (CID 139183104) is tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide.

What is the SMILES notation for tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide?

The canonical SMILES for tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide is COCCOC.COCCOC.COCCOC.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.[La].

What is the InChIKey of tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide?

The InChIKey is XAPFVDWLMKMKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N4O.3C4H10O2.La/c1-24-20-26(3)40(27(4)21-24)43-36-14-12-32(45-36)33-13-15-37(46-33)44(41-28(5)22-25(2)23-29(41)6)39-19-17-35(48-39)42(34-16-18-38(43)47-34)30-8-10-31(49-7)11-9-30;3*1-5-3-4-6-2;/h8-23H,1-7H3;3*3-4H2,1-2H3;/q-1;;;;.

What are the key properties of tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide?

tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide has a molecular weight of 1047.08 g/mol, XLogP of 9.25, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1,2-dimethoxyethane);lanthanum;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide is sourced from PubChem (CID 139183104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).