CID 159911693

C213H129N18O7Pt5- — CID 159911693

About CID 159911693

CID 159911693 (PubChem CID 159911693) has the molecular formula C213H129N18O7Pt5- and a molecular weight of 4027.88 g/mol.

Molecular Properties

• Compound Name: CID 159911693
• PubChem CID: 159911693
• Molecular Formula: C213H129N18O7Pt5-
• Molecular Weight: 4027.88 g/mol
• Exact Mass: 4024.85
• IUPAC Name: —
• SMILES: Cc1cc(-c2cccc(-c3ccccc3O)n2)[c-]c(-n2c3ccc4c(c3c3cccnc32)-c2ccccc2C4)c1.Cc1ccc2c(c1)oc1c(-c3ccccn3)[c-]c(N(c3[c-]c4c(cc3)c3c5c(ccc3n4-c3ccccn3)Cc3ccccc3-5)c3ccccc3)cc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]c(Oc3[c-]c4c(cc3)c3c5c(ccc3n4-c3ccccn3)Cc3ccccc3-5)cc12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)cc2c(oc3ccccc32)c1-c1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)cc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/C48H30N4O.C47H28N4O.C41H24N4O2.C41H23N3O2.C36H24N3O.5Pt/c1-30-17-20-37-39-27-35(28-40(41-15-7-9-23-49-41)48(39)53-44(37)25-30)51(33-12-3-2-4-13-33)34-19-21-38-43(29-34)52(45-16-8-10-24-50-45)42-22-18-32-26-31-11-5-6-14-36(31)46(32)47(38)42;1-2-13-32(14-3-1)50(34-27-38-36-16-6-7-18-43(36)52-47(38)39(28-34)40-17-8-10-24-48-40)33-21-22-37-42(29-33)51(44-19-9-11-25-49-44)41-23-20-31-26-30-12-4-5-15-35(30)45(31)46(37)41;1-24-12-15-30-32-21-28(22-33(34-10-4-6-18-42-34)40(32)47-41(30)44-24)46-27-14-16-31-36(23-27)45(37-11-5-7-19-43-37)35-17-13-26-20-25-8-2-3-9-29(25)38(26)39(31)35;1-2-10-29-25(9-1)21-26-15-18-35-40(39(26)29)31-17-16-27(24-36(31)44(35)38-14-6-8-20-43-38)45-28-22-32-30-11-3-4-13-37(30)46-41(32)33(23-28)34-12-5-7-19-42-34;1-22-18-25(30-12-6-13-31(38-30)28-10-4-5-14-33(28)40)21-26(19-22)39-32-16-15-24-20-23-8-2-3-9-27(23)34(24)35(32)29-11-7-17-37-36(29)39;;;;;/h2-25,27H,26H2,1H3;1-25,27H,26H2;2-19,21H,20H2,1H3;1-20,22H,21H2;2-19,40H,20H2,1H3;;;;;/q4*-2;-1;;4*+2
• InChIKey: WAQJRQWBWXKWDS-UHFFFAOYSA-N
• XLogP: 52.06
• TPSA: 264.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4027.88
LogP ≤ 5	52.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159911693?

The IUPAC name of CID 159911693 (CID 159911693) is not available.

What is the SMILES notation for CID 159911693?

The canonical SMILES for CID 159911693 is Cc1cc(-c2cccc(-c3ccccc3O)n2)[c-]c(-n2c3ccc4c(c3c3cccnc32)-c2ccccc2C4)c1.Cc1ccc2c(c1)oc1c(-c3ccccn3)[c-]c(N(c3[c-]c4c(cc3)c3c5c(ccc3n4-c3ccccn3)Cc3ccccc3-5)c3ccccc3)cc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]c(Oc3[c-]c4c(cc3)c3c5c(ccc3n4-c3ccccn3)Cc3ccccc3-5)cc12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(N(c2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)c2ccccc2)cc2c(oc3ccccc32)c1-c1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)Cc2ccccc2-4)cc2c(oc3ccccc32)c1-c1ccccn1.

What is the InChIKey of CID 159911693?

The InChIKey is WAQJRQWBWXKWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O.C47H28N4O.C41H24N4O2.C41H23N3O2.C36H24N3O.5Pt/c1-30-17-20-37-39-27-35(28-40(41-15-7-9-23-49-41)48(39)53-44(37)25-30)51(33-12-3-2-4-13-33)34-19-21-38-43(29-34)52(45-16-8-10-24-50-45)42-22-18-32-26-31-11-5-6-14-36(31)46(32)47(38)42;1-2-13-32(14-3-1)50(34-27-38-36-16-6-7-18-43(36)52-47(38)39(28-34)40-17-8-10-24-48-40)33-21-22-37-42(29-33)51(44-19-9-11-25-49-44)41-23-20-31-26-30-12-4-5-15-35(30)45(31)46(37)41;1-24-12-15-30-32-21-28(22-33(34-10-4-6-18-42-34)40(32)47-41(30)44-24)46-27-14-16-31-36(23-27)45(37-11-5-7-19-43-37)35-17-13-26-20-25-8-2-3-9-29(25)38(26)39(31)35;1-2-10-29-25(9-1)21-26-15-18-35-40(39(26)29)31-17-16-27(24-36(31)44(35)38-14-6-8-20-43-38)45-28-22-32-30-11-3-4-13-37(30)46-41(32)33(23-28)34-12-5-7-19-42-34;1-22-18-25(30-12-6-13-31(38-30)28-10-4-5-14-33(28)40)21-26(19-22)39-32-16-15-24-20-23-8-2-3-9-27(23)34(24)35(32)29-11-7-17-37-36(29)39;;;;;/h2-25,27H,26H2,1H3;1-25,27H,26H2;2-19,21H,20H2,1H3;1-20,22H,21H2;2-19,40H,20H2,1H3;;;;;/q4*-2;-1;;4*+2.

What are the key properties of CID 159911693?

CID 159911693 has a molecular weight of 4027.88 g/mol, XLogP of 52.06, 21 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159911693 is sourced from PubChem (CID 159911693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).