CID 168796850

C74H59N5OPt-2 — CID 168796850

About CID 168796850

CID 168796850 (PubChem CID 168796850) has the molecular formula C74H59N5OPt-2 and a molecular weight of 1229.40 g/mol.

Molecular Properties

• Compound Name: CID 168796850
• PubChem CID: 168796850
• Molecular Formula: C74H59N5OPt-2
• Molecular Weight: 1229.40 g/mol
• Exact Mass: 1228.44
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4)ccc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C74H59N5O.Pt/c1-73(2,3)53-43-44-75-71(47-53)79-67-38-21-18-34-60(67)59-33-16-19-36-65(59)78(55-29-14-9-15-30-55)66-37-20-17-35-61(66)62-42-41-58(49-70(62)79)80-57-32-24-31-56(48-57)76-50-77(69-40-23-22-39-68(69)76)72-63(51-25-10-7-11-26-51)45-54(74(4,5)6)46-64(72)52-27-12-8-13-28-52;/h7-47H,1-6H3;/q-2
• InChIKey: TUYCADIMSNOFJZ-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.40
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 168796850?

The IUPAC name of CID 168796850 (CID 168796850) is not available.

What is the SMILES notation for CID 168796850?

The canonical SMILES for CID 168796850 is CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4)ccc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3ccccc32)c1.

What is the InChIKey of CID 168796850?

The InChIKey is TUYCADIMSNOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H59N5O.Pt/c1-73(2,3)53-43-44-75-71(47-53)79-67-38-21-18-34-60(67)59-33-16-19-36-65(59)78(55-29-14-9-15-30-55)66-37-20-17-35-61(66)62-42-41-58(49-70(62)79)80-57-32-24-31-56(48-57)76-50-77(69-40-23-22-39-68(69)76)72-63(51-25-10-7-11-26-51)45-54(74(4,5)6)46-64(72)52-27-12-8-13-28-52;/h7-47H,1-6H3;/q-2;.

What are the key properties of CID 168796850?

CID 168796850 has a molecular weight of 1229.40 g/mol, XLogP of 19.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168796850 is sourced from PubChem (CID 168796850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).