CID 158738288

C123H81N20O4Pt4-9 — CID 158738288

About CID 158738288

CID 158738288 (PubChem CID 158738288) has the molecular formula C123H81N20O4Pt4-9 and a molecular weight of 2683.45 g/mol.

Molecular Properties

• Compound Name: CID 158738288
• PubChem CID: 158738288
• Molecular Formula: C123H81N20O4Pt4-9
• Molecular Weight: 2683.45 g/mol
• Exact Mass: 2681.54
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)cc4ccc5cccc2c5c43)c1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(c3)ncc3cccc(c35)n4-c3ccccn3)ccc2)[CH-]1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(ccc6cccc(c65)n4-c4ccccn4)c3)cnc2)[CH-]1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(ccc6nccc(c65)n4-c4ccccn4)n3)ccc2)[CH-]1.[Pt+2].[Pt].[Pt].[Pt]
• InChI: InChI=1S/C40H28N4O.2C28H18N5O.C27H17N6O.4Pt/c1-40(2,3)27-18-20-42-37(22-27)44-33-12-8-9-25-14-15-26-21-29(24-35(44)39(26)38(25)33)45-28-16-17-31-30-10-4-5-11-32(30)43(34(31)23-28)36-13-6-7-19-41-36;1-31-12-13-32(18-31)20-7-5-8-21(14-20)34-22-15-23-28-25(16-22)33(26-10-2-3-11-29-26)24-9-4-6-19(17-30-23)27(24)28;1-31-11-12-32(18-31)21-14-23(17-29-16-21)34-22-13-20-9-8-19-5-4-6-24-27(19)28(20)25(15-22)33(24)26-7-2-3-10-30-26;1-31-13-14-32(17-31)18-5-4-6-19(15-18)34-25-16-23-27-21(30-25)9-8-20-26(27)22(10-12-28-20)33(23)24-7-2-3-11-29-24;;;;/h4-22H,1-3H3;2-13,15,17-18H,1H3;2-13,16-18H,1H3;2-14,17H,1H3;;;;/q-2;3*-3;;;;+2
• InChIKey: SDLQAFFUFYGEPT-UHFFFAOYSA-N
• XLogP: 27.04
• TPSA: 197.02 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2683.45
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158738288?

The IUPAC name of CID 158738288 (CID 158738288) is not available.

What is the SMILES notation for CID 158738288?

The canonical SMILES for CID 158738288 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)cc4ccc5cccc2c5c43)c1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(c3)ncc3cccc(c35)n4-c3ccccn3)ccc2)[CH-]1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(ccc6cccc(c65)n4-c4ccccn4)c3)cnc2)[CH-]1.CN1C=CN(c2[c-]c(Oc3[c-]c4c5c(ccc6nccc(c65)n4-c4ccccn4)n3)ccc2)[CH-]1.[Pt+2].[Pt].[Pt].[Pt].

What is the InChIKey of CID 158738288?

The InChIKey is SDLQAFFUFYGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O.2C28H18N5O.C27H17N6O.4Pt/c1-40(2,3)27-18-20-42-37(22-27)44-33-12-8-9-25-14-15-26-21-29(24-35(44)39(26)38(25)33)45-28-16-17-31-30-10-4-5-11-32(30)43(34(31)23-28)36-13-6-7-19-41-36;1-31-12-13-32(18-31)20-7-5-8-21(14-20)34-22-15-23-28-25(16-22)33(26-10-2-3-11-29-26)24-9-4-6-19(17-30-23)27(24)28;1-31-11-12-32(18-31)21-14-23(17-29-16-21)34-22-13-20-9-8-19-5-4-6-24-27(19)28(20)25(15-22)33(24)26-7-2-3-10-30-26;1-31-13-14-32(17-31)18-5-4-6-19(15-18)34-25-16-23-27-21(30-25)9-8-20-26(27)22(10-12-28-20)33(23)24-7-2-3-11-29-24;;;;/h4-22H,1-3H3;2-13,15,17-18H,1H3;2-13,16-18H,1H3;2-14,17H,1H3;;;;/q-2;3*-3;;;;+2.

What are the key properties of CID 158738288?

CID 158738288 has a molecular weight of 2683.45 g/mol, XLogP of 27.04, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158738288 is sourced from PubChem (CID 158738288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).