CID 159736674

C170H128N25O5Pt5-3 — CID 159736674

About CID 159736674

CID 159736674 (PubChem CID 159736674) has the molecular formula C170H128N25O5Pt5-3 and a molecular weight of 3576.45 g/mol.

Molecular Properties

• Compound Name: CID 159736674
• PubChem CID: 159736674
• Molecular Formula: C170H128N25O5Pt5-3
• Molecular Weight: 3576.45 g/mol
• Exact Mass: 3573.88
• IUPAC Name: —
• SMILES: CC(C)c1ccc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1N1[CH-]N(C)c2cccnc21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4ncc5ccccc54)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(Cc4ccccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3cccc(Cc4[c-]cccc4)n3)[c-]c1c1nc3ccccc3n21.Cc1nc(C)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1Cc1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
• InChI: InChI=1S/C37H31N6O.C34H27N5O.C33H22N6O.2C33H24N4O.5Pt/c1-22(2)26-16-15-24(19-33(26)42-21-41(5)32-14-9-17-38-37(32)42)44-25-18-28-35(39-20-25)34-27(23(3)4)10-8-13-31(34)43-30-12-7-6-11-29(30)40-36(28)43;1-20(2)26-11-9-14-30-32(26)33-27(34-38-28-12-5-6-13-29(28)39(30)34)18-25(19-36-33)40-31-17-23(21(3)37-22(31)4)16-24-10-7-8-15-35-24;1-20(2)25-9-7-13-30-31(25)32-26(33-37-27-10-4-6-12-29(27)38(30)33)15-24(19-35-32)40-23-14-22(17-34-18-23)39-28-11-5-3-8-21(28)16-36-39;1-21(2)26-12-8-15-30-31(26)32-27(33-36-28-13-3-4-14-29(28)37(30)33)19-25(20-35-32)38-24-11-7-9-22(18-24)17-23-10-5-6-16-34-23;1-21(2)25-13-9-16-29-31(25)32-26(33-36-27-14-6-7-15-28(27)37(29)33)19-24(20-34-32)38-30-17-8-12-23(35-30)18-22-10-4-3-5-11-22;;;;;/h6-17,20-23H,1-5H3;5-15,19-20H,16H2,1-4H3;3-13,16-20H,1-2H3;3-16,20-21H,17H2,1-2H3;3-10,12-17,20-21H,18H2,1-2H3;;;;;/q-3;4*-2;;4*+2
• InChIKey: TVVXSPHBJXWAQG-UHFFFAOYSA-N
• XLogP: 39.44
• TPSA: 298.74 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3576.45
LogP ≤ 5	39.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 159736674?

The IUPAC name of CID 159736674 (CID 159736674) is not available.

What is the SMILES notation for CID 159736674?

The canonical SMILES for CID 159736674 is CC(C)c1ccc(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1N1[CH-]N(C)c2cccnc21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(-n4ncc5ccccc54)cnc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3[c-]c(Cc4ccccn4)ccc3)[c-]c1c1nc3ccccc3n21.CC(C)c1cccc2c1c1ncc(Oc3cccc(Cc4[c-]cccc4)n3)[c-]c1c1nc3ccccc3n21.Cc1nc(C)c(Oc2[c-]c3c(nc2)c2c(C(C)C)cccc2n2c4ccccc4nc32)[c-]c1Cc1ccccn1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].

What is the InChIKey of CID 159736674?

The InChIKey is TVVXSPHBJXWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N6O.C34H27N5O.C33H22N6O.2C33H24N4O.5Pt/c1-22(2)26-16-15-24(19-33(26)42-21-41(5)32-14-9-17-38-37(32)42)44-25-18-28-35(39-20-25)34-27(23(3)4)10-8-13-31(34)43-30-12-7-6-11-29(30)40-36(28)43;1-20(2)26-11-9-14-30-32(26)33-27(34-38-28-12-5-6-13-29(28)39(30)34)18-25(19-36-33)40-31-17-23(21(3)37-22(31)4)16-24-10-7-8-15-35-24;1-20(2)25-9-7-13-30-31(25)32-26(33-37-27-10-4-6-12-29(27)38(30)33)15-24(19-35-32)40-23-14-22(17-34-18-23)39-28-11-5-3-8-21(28)16-36-39;1-21(2)26-12-8-15-30-31(26)32-27(33-36-28-13-3-4-14-29(28)37(30)33)19-25(20-35-32)38-24-11-7-9-22(18-24)17-23-10-5-6-16-34-23;1-21(2)25-13-9-16-29-31(25)32-26(33-36-27-14-6-7-15-28(27)37(29)33)19-24(20-34-32)38-30-17-8-12-23(35-30)18-22-10-4-3-5-11-22;;;;;/h6-17,20-23H,1-5H3;5-15,19-20H,16H2,1-4H3;3-13,16-20H,1-2H3;3-16,20-21H,17H2,1-2H3;3-10,12-17,20-21H,18H2,1-2H3;;;;;/q-3;4*-2;;4*+2.

What are the key properties of CID 159736674?

CID 159736674 has a molecular weight of 3576.45 g/mol, XLogP of 39.44, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159736674 is sourced from PubChem (CID 159736674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).