CID 171043802

C60H41F3N5OPt- — CID 171043802

About CID 171043802

CID 171043802 (PubChem CID 171043802) has the molecular formula C60H41F3N5OPt- and a molecular weight of 1100.09 g/mol.

Molecular Properties

• Compound Name: CID 171043802
• PubChem CID: 171043802
• Molecular Formula: C60H41F3N5OPt-
• Molecular Weight: 1100.09 g/mol
• Exact Mass: 1099.29
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(-c2ccccc2)ccc1-n1c(-c2ccccc2O)nc2c(-c3[c-]c4cc(c3)-c3cccc(c3)-c3cccc(c3)-c3cccc(c3)-n3c(C(F)(F)F)nc5cnc-4cc53)cccc21.[Pt]
• InChI: InChI=1S/C60H41F3N5O.Pt/c1-59(2,3)49-33-42(36-13-5-4-6-14-36)25-26-52(49)68-53-23-12-22-47(56(53)66-57(68)48-21-7-8-24-55(48)69)44-29-43-30-45(31-44)50-34-54-51(35-64-50)65-58(60(61,62)63)67(54)46-20-11-19-41(32-46)39-17-9-15-37(27-39)38-16-10-18-40(43)28-38;/h4-30,32-35,69H,1-3H3;/q-1
• InChIKey: DIFQFMVRLMXEPZ-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.09
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	1
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 171043802?

The IUPAC name of CID 171043802 (CID 171043802) is not available.

What is the SMILES notation for CID 171043802?

The canonical SMILES for CID 171043802 is CC(C)(C)c1cc(-c2ccccc2)ccc1-n1c(-c2ccccc2O)nc2c(-c3[c-]c4cc(c3)-c3cccc(c3)-c3cccc(c3)-c3cccc(c3)-n3c(C(F)(F)F)nc5cnc-4cc53)cccc21.[Pt].

What is the InChIKey of CID 171043802?

The InChIKey is DIFQFMVRLMXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41F3N5O.Pt/c1-59(2,3)49-33-42(36-13-5-4-6-14-36)25-26-52(49)68-53-23-12-22-47(56(53)66-57(68)48-21-7-8-24-55(48)69)44-29-43-30-45(31-44)50-34-54-51(35-64-50)65-58(60(61,62)63)67(54)46-20-11-19-41(32-46)39-17-9-15-37(27-39)38-16-10-18-40(43)28-38;/h4-30,32-35,69H,1-3H3;/q-1;.

What are the key properties of CID 171043802?

CID 171043802 has a molecular weight of 1100.09 g/mol, XLogP of 15.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171043802 is sourced from PubChem (CID 171043802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).