CID 163825798

C124H70N12O2Pt — CID 163825798

About CID 163825798

CID 163825798 (PubChem CID 163825798) has the molecular formula C124H70N12O2Pt and a molecular weight of 1955.08 g/mol.

Molecular Properties

• Compound Name: CID 163825798
• PubChem CID: 163825798
• Molecular Formula: C124H70N12O2Pt
• Molecular Weight: 1955.08 g/mol
• Exact Mass: 1953.54
• IUPAC Name: —
• SMILES: [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2c1c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccc(Oc5ccc6c(c5)c5nc7ccccc7n5c5c6ccc6c5c5ccccc5n6-c5ccccc5)cc4c4nc5ccccc5n4c23)cc1
• InChI: InChI=1S/C62H36N6O.C62H34N6O.Pt/c2*1-3-15-37(16-4-1)65-51-23-11-7-19-45(51)57-55(65)33-31-43-41-29-27-39(35-47(41)61-63-49-21-9-13-25-53(49)67(61)59(43)57)69-40-28-30-42-44-32-34-56-58(46-20-8-12-24-52(46)66(56)38-17-5-2-6-18-38)60(44)68-54-26-14-10-22-50(54)64-62(68)48(42)36-40;/h1-36H;1-34H;/q;-2;+2
• InChIKey: MOMPFJAJIMBLSP-UHFFFAOYSA-N
• XLogP: 31.37
• TPSA: 107.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.08
LogP ≤ 5	31.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 163825798?

The IUPAC name of CID 163825798 (CID 163825798) is not available.

What is the SMILES notation for CID 163825798?

The canonical SMILES for CID 163825798 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccc4c(c5ccccc5n4-c4ccccc4)c2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1c2ccc2c1c1ccccc1n2-c1ccccc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccc(Oc5ccc6c(c5)c5nc7ccccc7n5c5c6ccc6c5c5ccccc5n6-c5ccccc5)cc4c4nc5ccccc5n4c23)cc1.

What is the InChIKey of CID 163825798?

The InChIKey is MOMPFJAJIMBLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6O.C62H34N6O.Pt/c2*1-3-15-37(16-4-1)65-51-23-11-7-19-45(51)57-55(65)33-31-43-41-29-27-39(35-47(41)61-63-49-21-9-13-25-53(49)67(61)59(43)57)69-40-28-30-42-44-32-34-56-58(46-20-8-12-24-52(46)66(56)38-17-5-2-6-18-38)60(44)68-54-26-14-10-22-50(54)64-62(68)48(42)36-40;/h1-36H;1-34H;/q;-2;+2.

What are the key properties of CID 163825798?

CID 163825798 has a molecular weight of 1955.08 g/mol, XLogP of 31.37, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163825798 is sourced from PubChem (CID 163825798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).