CID 170654838

C57H55N5OPt-2 — CID 170654838

About CID 170654838

CID 170654838 (PubChem CID 170654838) has the molecular formula C57H55N5OPt-2 and a molecular weight of 1021.18 g/mol.

Molecular Properties

• Compound Name: CID 170654838
• PubChem CID: 170654838
• Molecular Formula: C57H55N5OPt-2
• Molecular Weight: 1021.18 g/mol
• Exact Mass: 1020.41
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)c5ccccc5)ccn4)ccc3)nc2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C57H55N5O.Pt/c1-54(2,3)42-32-43(55(4,5)6)34-45(33-42)60-38-61(59-53(60)57(9,10)40-22-15-12-16-23-40)44-24-19-25-46(36-44)63-47-28-29-49-48-26-17-18-27-50(48)62(51(49)37-47)52-35-41(30-31-58-52)56(7,8)39-20-13-11-14-21-39;/h11-35H,1-10H3;/q-2
• InChIKey: JMDAFTRGLKSVGF-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.18
LogP ≤ 5	13.08
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 170654838?

The IUPAC name of CID 170654838 (CID 170654838) is not available.

What is the SMILES notation for CID 170654838?

The canonical SMILES for CID 170654838 is CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)c5ccccc5)ccn4)ccc3)nc2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 170654838?

The InChIKey is JMDAFTRGLKSVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N5O.Pt/c1-54(2,3)42-32-43(55(4,5)6)34-45(33-42)60-38-61(59-53(60)57(9,10)40-22-15-12-16-23-40)44-24-19-25-46(36-44)63-47-28-29-49-48-26-17-18-27-50(48)62(51(49)37-47)52-35-41(30-31-58-52)56(7,8)39-20-13-11-14-21-39;/h11-35H,1-10H3;/q-2;.

What are the key properties of CID 170654838?

CID 170654838 has a molecular weight of 1021.18 g/mol, XLogP of 13.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170654838 is sourced from PubChem (CID 170654838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).