molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)

C276H476MoO12 — CID 173060040

About molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)

molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate) (PubChem CID 173060040) has the molecular formula C276H476MoO12 and a molecular weight of 4082.77 g/mol. Its IUPAC name is molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate).

Molecular Properties

• Compound Name: molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)
• PubChem CID: 173060040
• Molecular Formula: C276H476MoO12
• Molecular Weight: 4082.77 g/mol
• Exact Mass: 4081.57
• IUPAC Name: molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)
• SMILES: CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.[Mo+4]
• InChI: InChI=1S/4C69H120O3.Mo/c4*1-6-11-16-21-26-31-36-41-46-51-59-56-57-60-58-65-66(69(70)71)63(54-49-44-39-34-29-24-19-14-9-4)62(53-48-43-38-33-28-23-18-13-8-3)64(55-50-45-40-35-30-25-20-15-10-5)68(65)72-67(60)61(59)52-47-42-37-32-27-22-17-12-7-2;/h4*56-57H,6-55,58H2,1-5H3,(H,70,71);/q;;;;+4/p-4
• InChIKey: IDBIMZKVDPDJQJ-UHFFFAOYSA-J
• XLogP: 88.45
• TPSA: 197.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 204
• Heavy Atoms: 289
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4082.77
LogP ≤ 5	88.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)?

The IUPAC name of molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate) (CID 173060040) is molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate).

What is the SMILES notation for molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)?

The canonical SMILES for molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate) is CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCCc1ccc2c(c1CCCCCCCCCCC)Oc1c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(CCCCCCCCCCC)c(C(=O)[O-])c1C2.[Mo+4].

What is the InChIKey of molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)?

The InChIKey is IDBIMZKVDPDJQJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C69H120O3.Mo/c4*1-6-11-16-21-26-31-36-41-46-51-59-56-57-60-58-65-66(69(70)71)63(54-49-44-39-34-29-24-19-14-9-4)62(53-48-43-38-33-28-23-18-13-8-3)64(55-50-45-40-35-30-25-20-15-10-5)68(65)72-67(60)61(59)52-47-42-37-32-27-22-17-12-7-2;/h4*56-57H,6-55,58H2,1-5H3,(H,70,71);/q;;;;+4/p-4.

What are the key properties of molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)?

molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate) has a molecular weight of 4082.77 g/mol, XLogP of 88.45, 204 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate) is sourced from PubChem (CID 173060040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).