CID 168857771

C74H57N4O2Pt-3 — CID 168857771

About CID 168857771

CID 168857771 (PubChem CID 168857771) has the molecular formula C74H57N4O2Pt-3 and a molecular weight of 1229.37 g/mol.

Molecular Properties

• Compound Name: CID 168857771
• PubChem CID: 168857771
• Molecular Formula: C74H57N4O2Pt-3
• Molecular Weight: 1229.37 g/mol
• Exact Mass: 1228.41
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cccc(-c8ccccc8)c7)cc(C(C)(C)C)cc6-c6cccc(-c7ccccc7)c6)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt]
• InChI: InChI=1S/C74H57N4O2.Pt/c1-73(2,3)55-38-39-75-68(44-55)78-66-46-59(35-36-61(66)72-71(78)69-60-31-14-13-24-50(60)34-37-67(69)80-72)79-58-30-19-29-57(45-58)76-47-77(65-33-16-15-32-64(65)76)70-62(53-27-17-25-51(40-53)48-20-9-7-10-21-48)42-56(74(4,5)6)43-63(70)54-28-18-26-52(41-54)49-22-11-8-12-23-49;/h7-44,47H,1-6H3;/q-3
• InChIKey: PDGFJRJOGAXRIZ-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 46.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.37
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 168857771?

The IUPAC name of CID 168857771 (CID 168857771) is not available.

What is the SMILES notation for CID 168857771?

The canonical SMILES for CID 168857771 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cccc(-c8ccccc8)c7)cc(C(C)(C)C)cc6-c6cccc(-c7ccccc7)c6)c6ccccc65)ccc4)ccc3c3oc4ccc5ccccc5c4c32)c1.[Pt].

What is the InChIKey of CID 168857771?

The InChIKey is PDGFJRJOGAXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57N4O2.Pt/c1-73(2,3)55-38-39-75-68(44-55)78-66-46-59(35-36-61(66)72-71(78)69-60-31-14-13-24-50(60)34-37-67(69)80-72)79-58-30-19-29-57(45-58)76-47-77(65-33-16-15-32-64(65)76)70-62(53-27-17-25-51(40-53)48-20-9-7-10-21-48)42-56(74(4,5)6)43-63(70)54-28-18-26-52(41-54)49-22-11-8-12-23-49;/h7-44,47H,1-6H3;/q-3;.

What are the key properties of CID 168857771?

CID 168857771 has a molecular weight of 1229.37 g/mol, XLogP of 20.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168857771 is sourced from PubChem (CID 168857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).