CID 158630857

C₁₂₁H₁₀₅N₁₅O₂Pt₄ — CID 158630857

About CID 158630857

CID 158630857 (PubChem CID 158630857) has the molecular formula C₁₂₁H₁₀₅N₁₅O₂Pt₄ and a molecular weight of 2581.59 g/mol.

Molecular Properties

• Compound Name: CID 158630857
• PubChem CID: 158630857
• Molecular Formula: C₁₂₁H₁₀₅N₁₅O₂Pt₄
• Molecular Weight: 2581.59 g/mol
• Exact Mass: 2579.72
• IUPAC Name: —
• SMILES: CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(co2)-c2coc1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ncc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cn1cc2nc1C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C(C)(C)c1nc-2cn1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/C36H30N4.C35H29N5.C26H26N4.C24H20N2O2.4Pt/c1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)34-38-32(24-40(34)30-19-9-6-10-20-30)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-34(2)26-13-11-12-24(20-26)25-18-19-36-31(21-25)35(3,4)33-38-30(23-40(33)28-16-9-6-10-17-28)29-22-39(32(34)37-29)27-14-7-5-8-15-27;1-25(2)19-11-7-9-17(13-19)18-10-8-12-20(14-18)26(3,4)24-28-22(16-30(24)6)21-15-29(5)23(25)27-21;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;/h5-20,23-24H,1-4H3;5-19,22-23H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;/q4*-2;4*+2
• InChIKey: NOEQVPUIKTZJQH-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 171.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2581.59
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158630857?

The IUPAC name of CID 158630857 (CID 158630857) is not available.

What is the SMILES notation for CID 158630857?

The canonical SMILES for CID 158630857 is CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(co2)-c2coc1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ncc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cn1cc2nc1C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C(C)(C)c1nc-2cn1C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 158630857?

The InChIKey is NOEQVPUIKTZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4.C35H29N5.C26H26N4.C24H20N2O2.4Pt/c1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)34-38-32(24-40(34)30-19-9-6-10-20-30)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-34(2)26-13-11-12-24(20-26)25-18-19-36-31(21-25)35(3,4)33-38-30(23-40(33)28-16-9-6-10-17-28)29-22-39(32(34)37-29)27-14-7-5-8-15-27;1-25(2)19-11-7-9-17(13-19)18-10-8-12-20(14-18)26(3,4)24-28-22(16-30(24)6)21-15-29(5)23(25)27-21;1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;/h5-20,23-24H,1-4H3;5-19,22-23H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;/q4*-2;4*+2.

What are the key properties of CID 158630857?

CID 158630857 has a molecular weight of 2581.59 g/mol, XLogP of 25.92, 4 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158630857 is sourced from PubChem (CID 158630857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158630857 — identifiers, structure, computed properties (public domain)

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