CID 163505074

C33H21IN- — CID 163505074

About CID 163505074

CID 163505074 (PubChem CID 163505074) has the molecular formula C33H21IN- and a molecular weight of 558.44 g/mol.

Molecular Properties

• Compound Name: CID 163505074
• PubChem CID: 163505074
• Molecular Formula: C33H21IN-
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.07
• IUPAC Name: —
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2cc(C3C[I-]3)ccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C33H21IN/c1-4-12-25-21(8-1)22-9-2-5-13-26(22)33(25)27-14-7-11-24-23-10-3-6-15-30(23)35(32(24)27)31-17-16-20(18-28(31)33)29-19-34-29/h1-18,29H,19H2/q-1
• InChIKey: URHAXECXLGRWCY-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163505074?

The IUPAC name of CID 163505074 (CID 163505074) is not available.

What is the SMILES notation for CID 163505074?

The canonical SMILES for CID 163505074 is c1ccc2c(c1)-c1ccccc1C21c2cc(C3C[I-]3)ccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of CID 163505074?

The InChIKey is URHAXECXLGRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21IN/c1-4-12-25-21(8-1)22-9-2-5-13-26(22)33(25)27-14-7-11-24-23-10-3-6-15-30(23)35(32(24)27)31-17-16-20(18-28(31)33)29-19-34-29/h1-18,29H,19H2/q-1.

What are the key properties of CID 163505074?

CID 163505074 has a molecular weight of 558.44 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163505074 is sourced from PubChem (CID 163505074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).