CID 158025213

C206H138N22O6Pd5S2 — CID 158025213

About CID 158025213

CID 158025213 (PubChem CID 158025213) has the molecular formula C206H138N22O6Pd5S2 and a molecular weight of 3613.75 g/mol.

Molecular Properties

• Compound Name: CID 158025213
• PubChem CID: 158025213
• Molecular Formula: C206H138N22O6Pd5S2
• Molecular Weight: 3613.75 g/mol
• Exact Mass: 3608.58
• IUPAC Name: —
• SMILES: Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)C(C)(C)c3ccccc3N5c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)N(c3ccccc3)c3ccccc3C5(C)C)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)Oc3ccccc3C5(C)C)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n4-c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
• InChI: InChI=1S/2C46H33N5O.C40H28N4O2.2C37H22N4OS.5Pd/c1-46(2)36-18-7-9-20-39(36)50(31-15-5-4-6-16-31)43-28-35-34-24-23-33(27-41(34)51(42(35)29-37(43)46)44-22-11-12-25-47-44)52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3;1-46(2)36-18-7-9-20-39(36)50(31-15-5-4-6-16-31)43-29-42-35(28-37(43)46)34-24-23-33(27-41(34)51(42)44-22-11-12-25-47-44)52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3;1-40(2)30-13-4-7-16-36(30)46-37-24-35-29(23-31(37)40)28-19-18-27(22-34(28)44(35)38-17-8-9-20-41-38)45-26-12-10-11-25(21-26)39-42-32-14-5-6-15-33(32)43(39)3;1-40-31-13-4-3-12-30(31)39-37(40)23-9-8-10-24(19-23)42-25-16-17-26-28-22-35-29(27-11-2-5-14-34(27)43-35)21-33(28)41(32(26)20-25)36-15-6-7-18-38-36;1-40-31-13-4-3-12-30(31)39-37(40)23-9-8-10-24(19-23)42-25-16-17-26-28-21-29-27-11-2-5-14-34(27)43-35(29)22-33(28)41(32(26)20-25)36-15-6-7-18-38-36;;;;;/h2*4-25,28-29H,1-3H3;4-20,23-24H,1-3H3;2*2-18,21-22H,1H3;;;;;/q5*-2;5*+2
• InChIKey: NOMKGAFHQVZTJS-UHFFFAOYSA-N
• XLogP: 51.00
• TPSA: 240.06 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3613.75
LogP ≤ 5	51.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158025213?

The IUPAC name of CID 158025213 (CID 158025213) is not available.

What is the SMILES notation for CID 158025213?

The canonical SMILES for CID 158025213 is Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)C(C)(C)c3ccccc3N5c3ccccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)N(c3ccccc3)c3ccccc3C5(C)C)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)Oc3ccccc3C5(C)C)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5c(cc3n4-c3ccccn3)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n4-c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].

What is the InChIKey of CID 158025213?

The InChIKey is NOMKGAFHQVZTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H33N5O.C40H28N4O2.2C37H22N4OS.5Pd/c1-46(2)36-18-7-9-20-39(36)50(31-15-5-4-6-16-31)43-28-35-34-24-23-33(27-41(34)51(42(35)29-37(43)46)44-22-11-12-25-47-44)52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3;1-46(2)36-18-7-9-20-39(36)50(31-15-5-4-6-16-31)43-29-42-35(28-37(43)46)34-24-23-33(27-41(34)51(42)44-22-11-12-25-47-44)52-32-17-13-14-30(26-32)45-48-38-19-8-10-21-40(38)49(45)3;1-40(2)30-13-4-7-16-36(30)46-37-24-35-29(23-31(37)40)28-19-18-27(22-34(28)44(35)38-17-8-9-20-41-38)45-26-12-10-11-25(21-26)39-42-32-14-5-6-15-33(32)43(39)3;1-40-31-13-4-3-12-30(31)39-37(40)23-9-8-10-24(19-23)42-25-16-17-26-28-22-35-29(27-11-2-5-14-34(27)43-35)21-33(28)41(32(26)20-25)36-15-6-7-18-38-36;1-40-31-13-4-3-12-30(31)39-37(40)23-9-8-10-24(19-23)42-25-16-17-26-28-21-29-27-11-2-5-14-34(27)43-35(29)22-33(28)41(32(26)20-25)36-15-6-7-18-38-36;;;;;/h2*4-25,28-29H,1-3H3;4-20,23-24H,1-3H3;2*2-18,21-22H,1H3;;;;;/q5*-2;5*+2.

What are the key properties of CID 158025213?

CID 158025213 has a molecular weight of 3613.75 g/mol, XLogP of 51.00, 22 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158025213 is sourced from PubChem (CID 158025213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).