gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane

C60H66GdN7O- — CID 139183105

About gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane

gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane (PubChem CID 139183105) has the molecular formula C60H66GdN7O- and a molecular weight of 1058.49 g/mol. Its IUPAC name is gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane.

Molecular Properties

• Compound Name: gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane
• PubChem CID: 139183105
• Molecular Formula: C60H66GdN7O-
• Molecular Weight: 1058.49 g/mol
• Exact Mass: 1058.46
• IUPAC Name: gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane
• SMILES: CN1CCN(C)CCN(C)CC1.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.Cc1ccccc1.[Gd]
• InChI: InChI=1S/C44H37N4O.C9H21N3.C7H8.Gd/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;1-10-4-6-11(2)8-9-12(3)7-5-10;1-7-5-3-2-4-6-7;/h8-23H,1-7H3;4-9H2,1-3H3;2-6H,1H3;/q-1
• InChIKey: OOCKLNLORXWQNK-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 75.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.49
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane?

The IUPAC name of gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane (CID 139183105) is gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane.

What is the SMILES notation for gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane?

The canonical SMILES for gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane is CN1CCN(C)CCN(C)CC1.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.Cc1ccccc1.[Gd].

What is the InChIKey of gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane?

The InChIKey is OOCKLNLORXWQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N4O.C9H21N3.C7H8.Gd/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;1-10-4-6-11(2)8-9-12(3)7-5-10;1-7-5-3-2-4-6-7;/h8-23H,1-7H3;4-9H2,1-3H3;2-6H,1H3;/q-1;;;.

What are the key properties of gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane?

gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane has a molecular weight of 1058.49 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium;10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide;toluene;1,4,7-trimethyl-1,4,7-triazonane is sourced from PubChem (CID 139183105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).