CID 139159615

C₁₉₆H₁₅₆As₄Cu₄N₂₀O₂₄ — CID 139159615

About CID 139159615

CID 139159615 (PubChem CID 139159615) has the molecular formula C₁₉₆H₁₅₆As₄Cu₄N₂₀O₂₄ and a molecular weight of 3729.39 g/mol.

Molecular Properties

• Compound Name: CID 139159615
• PubChem CID: 139159615
• Molecular Formula: C₁₉₆H₁₅₆As₄Cu₄N₂₀O₂₄
• Molecular Weight: 3729.39 g/mol
• Exact Mass: 3724.56
• IUPAC Name: —
• SMILES: CC#N.CC#N.CC#N.CC#N.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.[Cu+].[Cu+].[Cu+].[Cu+].c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3
• InChI: InChI=1S/4C29H24N4.4C18H12AsO6.4C2H3N.4Cu/c4*1-18-6-8-20-10-12-22-14-16-24(32-28(22)26(20)30-18)4-3-5-25-17-15-23-13-11-21-9-7-19(2)31-27(21)29(23)33-25;4*1-2-8-14-13(7-1)20-19(21-14,22-15-9-3-4-10-16(15)23-19)24-17-11-5-6-12-18(17)25-19;4*1-2-3;;;;/h4*6-17H,3-5H2,1-2H3;4*1-12H;4*1H3;;;;/q;;;;4*-1;;;;;4*+1
• InChIKey: UULZJPAJNJGLCV-UHFFFAOYSA-N
• XLogP: 43.75
• TPSA: 522.92 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 16
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3729.39
LogP ≤ 5	43.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 139159615?

The IUPAC name of CID 139159615 (CID 139159615) is not available.

What is the SMILES notation for CID 139159615?

The canonical SMILES for CID 139159615 is CC#N.CC#N.CC#N.CC#N.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.Cc1ccc2ccc3ccc(CCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.[Cu+].[Cu+].[Cu+].[Cu+].c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.c1ccc2c(c1)O[As-]13(O2)(Oc2ccccc2O1)Oc1ccccc1O3.

What is the InChIKey of CID 139159615?

The InChIKey is UULZJPAJNJGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C29H24N4.4C18H12AsO6.4C2H3N.4Cu/c4*1-18-6-8-20-10-12-22-14-16-24(32-28(22)26(20)30-18)4-3-5-25-17-15-23-13-11-21-9-7-19(2)31-27(21)29(23)33-25;4*1-2-8-14-13(7-1)20-19(21-14,22-15-9-3-4-10-16(15)23-19)24-17-11-5-6-12-18(17)25-19;4*1-2-3;;;;/h4*6-17H,3-5H2,1-2H3;4*1-12H;4*1H3;;;;/q;;;;4*-1;;;;;4*+1.

What are the key properties of CID 139159615?

CID 139159615 has a molecular weight of 3729.39 g/mol, XLogP of 43.75, 16 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139159615 is sourced from PubChem (CID 139159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139159615 — identifiers, structure, computed properties (public domain)

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