CID 164959278

C43H56 — CID 164959278

About CID 164959278

CID 164959278 (PubChem CID 164959278) has the molecular formula C43H56 and a molecular weight of 598.07 g/mol.

Molecular Properties

• Compound Name: CID 164959278
• PubChem CID: 164959278
• Molecular Formula: C43H56
• Molecular Weight: 598.07 g/mol
• Exact Mass: 597.60
• IUPAC Name: —
• SMILES: [2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H]c1c([2H])c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c([2H])c([2H])c1-c1ccc2ccccc2c1
• InChI: InChI=1S/C40H26.3CH4.9H2/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;;;;;;;;;;;;/h1-26H;3*1H4;9*1H/i20D,21D,23D,24D;3*1D;9*1+1D
• InChIKey: BPJCKJOFFPTLQA-ZORFALIJSA-N
• XLogP: 15.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.07
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164959278?

The IUPAC name of CID 164959278 (CID 164959278) is not available.

What is the SMILES notation for CID 164959278?

The canonical SMILES for CID 164959278 is [2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H]c1c([2H])c(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c([2H])c([2H])c1-c1ccc2ccccc2c1.

What is the InChIKey of CID 164959278?

The InChIKey is BPJCKJOFFPTLQA-ZORFALIJSA-N. The full InChI is InChI=1S/C40H26.3CH4.9H2/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;;;;;;;;;;;;/h1-26H;3*1H4;9*1H/i20D,21D,23D,24D;3*1D;9*1+1D.

What are the key properties of CID 164959278?

CID 164959278 has a molecular weight of 598.07 g/mol, XLogP of 15.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164959278 is sourced from PubChem (CID 164959278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).