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

C256H436MoO12 — CID 173060081

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

molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate) (PubChem CID 173060081) has the molecular formula C256H436MoO12 and a molecular weight of 3802.23 g/mol. Its IUPAC name is molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate).

Molecular Properties

• Compound Name: molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate)
• PubChem CID: 173060081
• Molecular Formula: C256H436MoO12
• Molecular Weight: 3802.23 g/mol
• Exact Mass: 3801.26
• IUPAC Name: molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate)
• SMILES: CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.[Mo+4]
• InChI: InChI=1S/4C64H110O3.Mo/c4*1-6-11-16-21-26-31-36-41-46-54-51-52-55-53-60-61(64(65)66)58(49-44-39-34-29-24-19-14-9-4)57(48-43-38-33-28-23-18-13-8-3)59(50-45-40-35-30-25-20-15-10-5)63(60)67-62(55)56(54)47-42-37-32-27-22-17-12-7-2;/h4*51-52H,6-50,53H2,1-5H3,(H,65,66);/q;;;;+4/p-4
• InChIKey: FNEIWMXVIVWGQQ-UHFFFAOYSA-J
• XLogP: 80.65
• TPSA: 197.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 184
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3802.23
LogP ≤ 5	80.65
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-pentakis-decyl-9H-xanthene-1-carboxylate)?

The IUPAC name of molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate) (CID 173060081) is molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate).

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

The canonical SMILES for molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate) is CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.CCCCCCCCCCc1ccc2c(c1CCCCCCCCCC)Oc1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(C(=O)[O-])c1C2.[Mo+4].

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

The InChIKey is FNEIWMXVIVWGQQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C64H110O3.Mo/c4*1-6-11-16-21-26-31-36-41-46-54-51-52-55-53-60-61(64(65)66)58(49-44-39-34-29-24-19-14-9-4)57(48-43-38-33-28-23-18-13-8-3)59(50-45-40-35-30-25-20-15-10-5)63(60)67-62(55)56(54)47-42-37-32-27-22-17-12-7-2;/h4*51-52H,6-50,53H2,1-5H3,(H,65,66);/q;;;;+4/p-4.

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

molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate) has a molecular weight of 3802.23 g/mol, XLogP of 80.65, 184 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-pentakis-decyl-9H-xanthene-1-carboxylate) is sourced from PubChem (CID 173060081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).