CID 170654621

C56H61N5OPt-2 — CID 170654621

About CID 170654621

CID 170654621 (PubChem CID 170654621) has the molecular formula C56H61N5OPt-2 and a molecular weight of 1015.22 g/mol.

Molecular Properties

• Compound Name: CID 170654621
• PubChem CID: 170654621
• Molecular Formula: C56H61N5OPt-2
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.45
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)nc2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C56H61N5O.Pt/c1-52(2,3)38-23-26-48-47(32-38)46-25-24-45(35-49(46)61(48)50-33-39(27-28-57-50)53(4,5)6)62-44-22-18-21-42(34-44)60-36-59(51(58-60)56(13,14)37-19-16-15-17-20-37)43-30-40(54(7,8)9)29-41(31-43)55(10,11)12;/h15-33H,1-14H3;/q-2
• InChIKey: BTGBZIHIXXAYDU-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	13.35
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 170654621?

The IUPAC name of CID 170654621 (CID 170654621) is not available.

What is the SMILES notation for CID 170654621?

The canonical SMILES for CID 170654621 is CC(C)(C)c1cc(-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)(C)C)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)nc2C(C)(C)c2ccccc2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 170654621?

The InChIKey is BTGBZIHIXXAYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N5O.Pt/c1-52(2,3)38-23-26-48-47(32-38)46-25-24-45(35-49(46)61(48)50-33-39(27-28-57-50)53(4,5)6)62-44-22-18-21-42(34-44)60-36-59(51(58-60)56(13,14)37-19-16-15-17-20-37)43-30-40(54(7,8)9)29-41(31-43)55(10,11)12;/h15-33H,1-14H3;/q-2;.

What are the key properties of CID 170654621?

CID 170654621 has a molecular weight of 1015.22 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170654621 is sourced from PubChem (CID 170654621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).