CID 170654648

C57H63N5OPt-2 — CID 170654648

About CID 170654648

CID 170654648 (PubChem CID 170654648) has the molecular formula C57H63N5OPt-2 and a molecular weight of 1029.24 g/mol.

Molecular Properties

• Compound Name: CID 170654648
• PubChem CID: 170654648
• Molecular Formula: C57H63N5OPt-2
• Molecular Weight: 1029.24 g/mol
• Exact Mass: 1028.47
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-c2nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)[c-][n+]2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C57H63N5O.Pt/c1-53(2,3)38-25-26-58-51(33-38)62-49-22-17-16-21-47(49)48-24-23-46(35-50(48)62)63-45-20-18-19-43(34-45)61-36-60(44-31-41(56(10,11)12)30-42(32-44)57(13,14)15)52(59-61)37-27-39(54(4,5)6)29-40(28-37)55(7,8)9;/h16-33H,1-15H3;/q-2
• InChIKey: PIXYFQHPJHVZER-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 48.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.24
LogP ≤ 5	13.99
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 170654648?

The IUPAC name of CID 170654648 (CID 170654648) is not available.

What is the SMILES notation for CID 170654648?

The canonical SMILES for CID 170654648 is CC(C)(C)c1cc(-c2nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)[c-][n+]2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of CID 170654648?

The InChIKey is PIXYFQHPJHVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N5O.Pt/c1-53(2,3)38-25-26-58-51(33-38)62-49-22-17-16-21-47(49)48-24-23-46(35-50(48)62)63-45-20-18-19-43(34-45)61-36-60(44-31-41(56(10,11)12)30-42(32-44)57(13,14)15)52(59-61)37-27-39(54(4,5)6)29-40(28-37)55(7,8)9;/h16-33H,1-15H3;/q-2;.

What are the key properties of CID 170654648?

CID 170654648 has a molecular weight of 1029.24 g/mol, XLogP of 13.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170654648 is sourced from PubChem (CID 170654648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).