CID 158325087

C180H108N22Pd4S — CID 158325087

About CID 158325087

CID 158325087 (PubChem CID 158325087) has the molecular formula C180H108N22Pd4S and a molecular weight of 3036.74 g/mol.

Molecular Properties

• Compound Name: CID 158325087
• PubChem CID: 158325087
• Molecular Formula: C180H108N22Pd4S
• Molecular Weight: 3036.74 g/mol
• Exact Mass: 3032.50
• IUPAC Name: —
• SMILES: Cn1ccnc1-c1[c-]c(Sc2[c-]c3c(cc2)c2ccc4c(c5ccccc5n4-c4ccccc4)c2n3-c2ccccn2)ccc1.Cn1ccnc1-c1[c-]c2c(cc1)c1ccccc1n2-c1[c-]c2c(cc1)c1ccc3c(c4ccccc4n3-c3ccccc3)c1n2-c1ccccn1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(-n2cccn2)ccc2c3ccccc3n(-c3[c-]c4c(cc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccn3)c12.[c-]1c2c(cc3c4ccccc4n(-c4[c-]c5c(cc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c4n5-c4ccccn4)c13)c1ccccc1c1cccnc21
• InChI: InChI=1S/C52H29N5.C45H28N6.C44H26N6.C39H25N5S.4Pd/c1-2-13-32(14-3-1)55-45-21-9-7-18-40(45)50-46(55)26-25-39-37-24-23-33(29-47(37)57(52(39)50)49-22-10-11-27-53-49)56-44-20-8-6-17-36(44)42-30-41-35-16-5-4-15-34(35)38-19-12-28-54-51(38)43(41)31-48(42)56;1-48-26-25-47-45(48)29-18-20-33-32-13-5-7-15-37(32)50(40(33)27-29)31-19-21-34-35-22-23-39-43(44(35)51(41(34)28-31)42-17-9-10-24-46-42)36-14-6-8-16-38(36)49(39)30-11-3-2-4-12-30;1-2-11-29(12-3-1)48-38-16-7-5-14-36(38)43-39(48)23-22-35-34-21-19-31(28-41(34)50(44(35)43)42-17-8-9-24-45-42)49-37-15-6-4-13-32(37)33-20-18-30(27-40(33)49)47-26-10-25-46-47;1-42-23-22-41-39(42)26-10-9-13-28(24-26)45-29-17-18-30-31-19-20-34-37(38(31)44(35(30)25-29)36-16-7-8-21-40-36)32-14-5-6-15-33(32)43(34)27-11-3-2-4-12-27;;;;/h1-28,30H;2-26H,1H3;1-26H;2-23H,1H3;;;;/q4*-2;4*+2
• InChIKey: WNJWMPLIHYTCEK-UHFFFAOYSA-N
• XLogP: 42.78
• TPSA: 172.14 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3036.74
LogP ≤ 5	42.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 158325087?

The IUPAC name of CID 158325087 (CID 158325087) is not available.

What is the SMILES notation for CID 158325087?

The canonical SMILES for CID 158325087 is Cn1ccnc1-c1[c-]c(Sc2[c-]c3c(cc2)c2ccc4c(c5ccccc5n4-c4ccccc4)c2n3-c2ccccn2)ccc1.Cn1ccnc1-c1[c-]c2c(cc1)c1ccccc1n2-c1[c-]c2c(cc1)c1ccc3c(c4ccccc4n3-c3ccccc3)c1n2-c1ccccn1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(-n2cccn2)ccc2c3ccccc3n(-c3[c-]c4c(cc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccn3)c12.[c-]1c2c(cc3c4ccccc4n(-c4[c-]c5c(cc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c4n5-c4ccccn4)c13)c1ccccc1c1cccnc21.

What is the InChIKey of CID 158325087?

The InChIKey is WNJWMPLIHYTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N5.C45H28N6.C44H26N6.C39H25N5S.4Pd/c1-2-13-32(14-3-1)55-45-21-9-7-18-40(45)50-46(55)26-25-39-37-24-23-33(29-47(37)57(52(39)50)49-22-10-11-27-53-49)56-44-20-8-6-17-36(44)42-30-41-35-16-5-4-15-34(35)38-19-12-28-54-51(38)43(41)31-48(42)56;1-48-26-25-47-45(48)29-18-20-33-32-13-5-7-15-37(32)50(40(33)27-29)31-19-21-34-35-22-23-39-43(44(35)51(41(34)28-31)42-17-9-10-24-46-42)36-14-6-8-16-38(36)49(39)30-11-3-2-4-12-30;1-2-11-29(12-3-1)48-38-16-7-5-14-36(38)43-39(48)23-22-35-34-21-19-31(28-41(34)50(44(35)43)42-17-8-9-24-45-42)49-37-15-6-4-13-32(37)33-20-18-30(27-40(33)49)47-26-10-25-46-47;1-42-23-22-41-39(42)26-10-9-13-28(24-26)45-29-17-18-30-31-19-20-34-37(38(31)44(35(30)25-29)36-16-7-8-21-40-36)32-14-5-6-15-33(32)43(34)27-11-3-2-4-12-27;;;;/h1-28,30H;2-26H,1H3;1-26H;2-23H,1H3;;;;/q4*-2;4*+2.

What are the key properties of CID 158325087?

CID 158325087 has a molecular weight of 3036.74 g/mol, XLogP of 42.78, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158325087 is sourced from PubChem (CID 158325087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).