CID 159253273

C192H156N24O2Pd3Pt3 — CID 159253273

About CID 159253273

CID 159253273 (PubChem CID 159253273) has the molecular formula C192H156N24O2Pd3Pt3 and a molecular weight of 3736.02 g/mol.

Molecular Properties

• Compound Name: CID 159253273
• PubChem CID: 159253273
• Molecular Formula: C192H156N24O2Pd3Pt3
• Molecular Weight: 3736.02 g/mol
• Exact Mass: 3731.89
• IUPAC Name: —
• SMILES: C.C.C#CN=[Pd]=NC#N.C#CN=[Pt]=NC#N.CC1(C)c2ccc(N(c3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C5(C)C)c3ccccc3)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(N(c3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C5(C)C)c3ccccc3)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c6cccnc6n-4c35)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c6cccnc6n-4c35)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/2C49H39N5.2C43H34N4O.2C2HN.2CN2.2CH4.3Pd.3Pt/c2*1-47(2)35-25-23-32(29-42(35)54-44-37(47)18-11-19-38(44)49(5,6)40-21-13-27-51-46(40)54)52(30-14-8-7-9-15-30)31-22-24-33-34-16-10-17-36-43(34)53(41(33)28-31)45-39(48(36,3)4)20-12-26-50-45;2*1-41(2)29-19-17-25(23-35(29)46-37-27(11-7-13-31(37)41)28-12-9-21-44-39(28)46)48-26-18-20-30-36(24-26)47-38-32(42(30,3)4)14-8-15-33(38)43(5,6)34-16-10-22-45-40(34)47;2*1-2-3;2*2-1-3;;;;;;;;/h2*7-27H,1-6H3;2*7-22H,1-6H3;2*1H;;;2*1H4;;;;;;/q4*-2;;;;;;;;2*+2;;2*+2
• InChIKey: AGWXTEMUENBYSY-UHFFFAOYSA-N
• XLogP: 47.05
• TPSA: 257.76 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3736.02
LogP ≤ 5	47.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159253273?

The IUPAC name of CID 159253273 (CID 159253273) is not available.

What is the SMILES notation for CID 159253273?

The canonical SMILES for CID 159253273 is C.C.C#CN=[Pd]=NC#N.C#CN=[Pt]=NC#N.CC1(C)c2ccc(N(c3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C5(C)C)c3ccccc3)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(N(c3[c-]c4c(cc3)c3cccc5c3n4-c3ncccc3C5(C)C)c3ccccc3)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c6cccnc6n-4c35)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccc(Oc3[c-]c4c(cc3)C(C)(C)c3cccc5c6cccnc6n-4c35)[c-]c2N2c3ncccc3C(C)(C)c3cccc1c32.[Pd+2].[Pd+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 159253273?

The InChIKey is AGWXTEMUENBYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H39N5.2C43H34N4O.2C2HN.2CN2.2CH4.3Pd.3Pt/c2*1-47(2)35-25-23-32(29-42(35)54-44-37(47)18-11-19-38(44)49(5,6)40-21-13-27-51-46(40)54)52(30-14-8-7-9-15-30)31-22-24-33-34-16-10-17-36-43(34)53(41(33)28-31)45-39(48(36,3)4)20-12-26-50-45;2*1-41(2)29-19-17-25(23-35(29)46-37-27(11-7-13-31(37)41)28-12-9-21-44-39(28)46)48-26-18-20-30-36(24-26)47-38-32(42(30,3)4)14-8-15-33(38)43(5,6)34-16-10-22-45-40(34)47;2*1-2-3;2*2-1-3;;;;;;;;/h2*7-27H,1-6H3;2*7-22H,1-6H3;2*1H;;;2*1H4;;;;;;/q4*-2;;;;;;;;2*+2;;2*+2.

What are the key properties of CID 159253273?

CID 159253273 has a molecular weight of 3736.02 g/mol, XLogP of 47.05, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159253273 is sourced from PubChem (CID 159253273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).