CID 163477101

C126H74BrN15O3Pd — CID 163477101

About CID 163477101

CID 163477101 (PubChem CID 163477101) has the molecular formula C126H74BrN15O3Pd and a molecular weight of 2032.40 g/mol.

Molecular Properties

• Compound Name: CID 163477101
• PubChem CID: 163477101
• Molecular Formula: C126H74BrN15O3Pd
• Molecular Weight: 2032.40 g/mol
• Exact Mass: 2029.43
• IUPAC Name: —
• SMILES: Brc1ccc2c3ccccc3n3ccnc3c2c1.Oc1ccc2c3cc4c5ccccc5n(-c5ccccc5)c4cc3n3ccnc3c2c1.[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cc4c5ccccc5n(-c5ccccc5)c4cc2n2ccnc32)ccc2c1c1nccn1c1ccccc21.c1ccc(-n2c3ccccc3c3cc4c5ccc(Oc6ccc7c8ccccc8n8ccnc8c7c6)cc5c5nccn5c4cc32)cc1
• InChI: InChI=1S/C42H25N5O.C42H23N5O.C27H17N3O.C15H9BrN2.Pd/c2*1-2-8-26(9-3-1)47-38-13-7-5-11-32(38)34-24-33-30-17-15-28(23-36(30)42-44-19-21-46(42)39(33)25-40(34)47)48-27-14-16-29-31-10-4-6-12-37(31)45-20-18-43-41(45)35(29)22-27;31-18-10-11-19-21-15-22-20-8-4-5-9-24(20)30(17-6-2-1-3-7-17)26(22)16-25(21)29-13-12-28-27(29)23(19)14-18;16-10-5-6-11-12-3-1-2-4-14(12)18-8-7-17-15(18)13(11)9-10;/h1-25H;1-21,24-25H;1-16,31H;1-9H;/q;-2;;;+2
• InChIKey: OSTIEADQVCKZEG-UHFFFAOYSA-N
• XLogP: 31.41
• TPSA: 157.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.40
LogP ≤ 5	31.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 163477101?

The IUPAC name of CID 163477101 (CID 163477101) is not available.

What is the SMILES notation for CID 163477101?

The canonical SMILES for CID 163477101 is Brc1ccc2c3ccccc3n3ccnc3c2c1.Oc1ccc2c3cc4c5ccccc5n(-c5ccccc5)c4cc3n3ccnc3c2c1.[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cc4c5ccccc5n(-c5ccccc5)c4cc2n2ccnc32)ccc2c1c1nccn1c1ccccc21.c1ccc(-n2c3ccccc3c3cc4c5ccc(Oc6ccc7c8ccccc8n8ccnc8c7c6)cc5c5nccn5c4cc32)cc1.

What is the InChIKey of CID 163477101?

The InChIKey is OSTIEADQVCKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O.C42H23N5O.C27H17N3O.C15H9BrN2.Pd/c2*1-2-8-26(9-3-1)47-38-13-7-5-11-32(38)34-24-33-30-17-15-28(23-36(30)42-44-19-21-46(42)39(33)25-40(34)47)48-27-14-16-29-31-10-4-6-12-37(31)45-20-18-43-41(45)35(29)22-27;31-18-10-11-19-21-15-22-20-8-4-5-9-24(20)30(17-6-2-1-3-7-17)26(22)16-25(21)29-13-12-28-27(29)23(19)14-18;16-10-5-6-11-12-3-1-2-4-14(12)18-8-7-17-15(18)13(11)9-10;/h1-25H;1-21,24-25H;1-16,31H;1-9H;/q;-2;;;+2.

What are the key properties of CID 163477101?

CID 163477101 has a molecular weight of 2032.40 g/mol, XLogP of 31.41, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163477101 is sourced from PubChem (CID 163477101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).