CID 170654678

C67H59N5OPt-2 — CID 170654678

About CID 170654678

CID 170654678 (PubChem CID 170654678) has the molecular formula C67H59N5OPt-2 and a molecular weight of 1145.32 g/mol.

Molecular Properties

• Compound Name: CID 170654678
• PubChem CID: 170654678
• Molecular Formula: C67H59N5OPt-2
• Molecular Weight: 1145.32 g/mol
• Exact Mass: 1144.44
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(c(-c6ccccc6)c4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c(-c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C67H59N5O.Pt/c1-65(2,3)48-35-36-68-61(40-48)72-59-34-20-19-31-57(59)62-58(47-27-17-12-18-28-47)42-54(43-60(62)72)73-53-30-21-29-51(41-53)70-44-71(52-38-49(66(4,5)6)37-50(39-52)67(7,8)9)69-64(70)63-55(45-23-13-10-14-24-45)32-22-33-56(63)46-25-15-11-16-26-46;/h10-40,42H,1-9H3;/q-2
• InChIKey: GPPXWJZUOLORSO-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.32
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 170654678?

The IUPAC name of CID 170654678 (CID 170654678) is not available.

What is the SMILES notation for CID 170654678?

The canonical SMILES for CID 170654678 is CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(c(-c6ccccc6)c4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c(-c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 170654678?

The InChIKey is GPPXWJZUOLORSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59N5O.Pt/c1-65(2,3)48-35-36-68-61(40-48)72-59-34-20-19-31-57(59)62-58(47-27-17-12-18-28-47)42-54(43-60(62)72)73-53-30-21-29-51(41-53)70-44-71(52-38-49(66(4,5)6)37-50(39-52)67(7,8)9)69-64(70)63-55(45-23-13-10-14-24-45)32-22-33-56(63)46-25-15-11-16-26-46;/h10-40,42H,1-9H3;/q-2;.

What are the key properties of CID 170654678?

CID 170654678 has a molecular weight of 1145.32 g/mol, XLogP of 16.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170654678 is sourced from PubChem (CID 170654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).