tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum

C42H36MoN6O18-6 — CID 173064203

About tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum

tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum (PubChem CID 173064203) has the molecular formula C42H36MoN6O18-6 and a molecular weight of 1008.71 g/mol. Its IUPAC name is tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum.

Molecular Properties

• Compound Name: tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum
• PubChem CID: 173064203
• Molecular Formula: C42H36MoN6O18-6
• Molecular Weight: 1008.71 g/mol
• Exact Mass: 1010.12
• IUPAC Name: tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum
• SMILES: O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.[Mo]
• InChI: InChI=1S/3C8H8O4.3C6H6N2O2.Mo/c3*9-6-3-1-5(2-4-6)7(10)8(11)12;3*9-6(10)2-1-5-3-7-4-8-5;/h3*1-4,7,9-10H,(H,11,12);3*1-4H,(H,7,8)(H,9,10);/p-6
• InChIKey: BVXXBSMQYWISOH-UHFFFAOYSA-H
• XLogP: -4.96
• TPSA: 448.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.71
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum?

The IUPAC name of tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum (CID 173064203) is tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum.

What is the SMILES notation for tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum?

The canonical SMILES for tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum is O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C(O)c1ccc(O)cc1.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.O=C([O-])C=Cc1cnc[nH]1.[Mo].

What is the InChIKey of tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum?

The InChIKey is BVXXBSMQYWISOH-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H8O4.3C6H6N2O2.Mo/c3*9-6-3-1-5(2-4-6)7(10)8(11)12;3*9-6(10)2-1-5-3-7-4-8-5;/h3*1-4,7,9-10H,(H,11,12);3*1-4H,(H,7,8)(H,9,10);/p-6.

What are the key properties of tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum?

tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum has a molecular weight of 1008.71 g/mol, XLogP of -4.96, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-hydroxy-2-(4-hydroxyphenyl)acetate);tris(3-(1H-imidazol-5-yl)prop-2-enoate);molybdenum is sourced from PubChem (CID 173064203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).