CID 164778969

C58H39N5OPt-2 — CID 164778969

About CID 164778969

CID 164778969 (PubChem CID 164778969) has the molecular formula C58H39N5OPt-2 and a molecular weight of 1017.06 g/mol.

Molecular Properties

• Compound Name: CID 164778969
• PubChem CID: 164778969
• Molecular Formula: C58H39N5OPt-2
• Molecular Weight: 1017.06 g/mol
• Exact Mass: 1016.28
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)n4c6ccccc6c6cccc(c7ccccc7c7cccc8c7n5[c-][n+]8-c5ccccc5)c64)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C58H39N5O.Pt/c1-58(2,3)37-31-32-59-55(33-37)62-49-24-11-9-19-43(49)45-29-27-39(34-53(45)62)64-40-28-30-51-54(35-40)61-36-60(38-15-5-4-6-16-38)52-26-14-23-47(57(52)61)42-18-8-7-17-41(42)46-21-13-22-48-44-20-10-12-25-50(44)63(51)56(46)48;/h4-33H,1-3H3;/q-2
• InChIKey: JGRKWOFLHYNZTB-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 39.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.06
LogP ≤ 5	13.78
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 164778969?

The IUPAC name of CID 164778969 (CID 164778969) is not available.

What is the SMILES notation for CID 164778969?

The canonical SMILES for CID 164778969 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)n4c6ccccc6c6cccc(c7ccccc7c7cccc8c7n5[c-][n+]8-c5ccccc5)c64)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of CID 164778969?

The InChIKey is JGRKWOFLHYNZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5O.Pt/c1-58(2,3)37-31-32-59-55(33-37)62-49-24-11-9-19-43(49)45-29-27-39(34-53(45)62)64-40-28-30-51-54(35-40)61-36-60(38-15-5-4-6-16-38)52-26-14-23-47(57(52)61)42-18-8-7-17-41(42)46-21-13-22-48-44-20-10-12-25-50(44)63(51)56(46)48;/h4-33H,1-3H3;/q-2;.

What are the key properties of CID 164778969?

CID 164778969 has a molecular weight of 1017.06 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164778969 is sourced from PubChem (CID 164778969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).