CID 163622588

C166H110N18O4Pd4S2 — CID 163622588

About CID 163622588

CID 163622588 (PubChem CID 163622588) has the molecular formula C166H110N18O4Pd4S2 and a molecular weight of 2910.64 g/mol.

Molecular Properties

• Compound Name: CID 163622588
• PubChem CID: 163622588
• Molecular Formula: C166H110N18O4Pd4S2
• Molecular Weight: 2910.64 g/mol
• Exact Mass: 2906.45
• 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)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n4-c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2]
• InChI: InChI=1S/2C46H33N5O.2C37H22N4OS.4Pd/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;1-40-31-13-4-3-12-30(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;2*2-18,21-22H,1H3;;;;/q4*-2;4*+2
• InChIKey: FZIKGONUGPZKHM-UHFFFAOYSA-N
• XLogP: 41.44
• TPSA: 185.96 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2910.64
LogP ≤ 5	41.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163622588?

The IUPAC name of CID 163622588 (CID 163622588) is not available.

What is the SMILES notation for CID 163622588?

The canonical SMILES for CID 163622588 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)sc3ccccc35)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n4-c3ccccn3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].

What is the InChIKey of CID 163622588?

The InChIKey is FZIKGONUGPZKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H33N5O.2C37H22N4OS.4Pd/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;1-40-31-13-4-3-12-30(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;2*2-18,21-22H,1H3;;;;/q4*-2;4*+2.

What are the key properties of CID 163622588?

CID 163622588 has a molecular weight of 2910.64 g/mol, XLogP of 41.44, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163622588 is sourced from PubChem (CID 163622588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).