Benzene;bis(propan-2-ol);bis(pyren-1-ol)

C₄₄H₄₂O₄ — CID 158038310

About Benzene;bis(propan-2-ol);bis(pyren-1-ol)

Benzene;bis(propan-2-ol);bis(pyren-1-ol) (PubChem CID 158038310) has the molecular formula C₄₄H₄₂O₄ and a molecular weight of 634.82 g/mol. Its IUPAC name is benzene;bis(propan-2-ol);bis(pyren-1-ol).

Molecular Properties

• Compound Name: Benzene;bis(propan-2-ol);bis(pyren-1-ol)
• PubChem CID: 158038310
• Molecular Formula: C₄₄H₄₂O₄
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.31
• IUPAC Name: benzene;bis(propan-2-ol);bis(pyren-1-ol)
• SMILES: CC(C)O.CC(C)O.Oc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.c1ccccc1
• InChI: InChI=1S/2C16H10O.C6H6.2C3H8O/c2*17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-4-6-5-3-1;2*1-3(2)4/h2*1-9,17H;1-6H;2*3-4H,1-2H3
• InChIKey: FIAQVFXQHDFYCR-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzene;bis(propan-2-ol);bis(pyren-1-ol)?

The IUPAC name of Benzene;bis(propan-2-ol);bis(pyren-1-ol) (CID 158038310) is benzene;bis(propan-2-ol);bis(pyren-1-ol).

What is the SMILES notation for Benzene;bis(propan-2-ol);bis(pyren-1-ol)?

The canonical SMILES for Benzene;bis(propan-2-ol);bis(pyren-1-ol) is CC(C)O.CC(C)O.Oc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.c1ccccc1.

What is the InChIKey of Benzene;bis(propan-2-ol);bis(pyren-1-ol)?

The InChIKey is FIAQVFXQHDFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10O.C6H6.2C3H8O/c2*17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-4-6-5-3-1;2*1-3(2)4/h2*1-9,17H;1-6H;2*3-4H,1-2H3.

What are the key properties of Benzene;bis(propan-2-ol);bis(pyren-1-ol)?

Benzene;bis(propan-2-ol);bis(pyren-1-ol) has a molecular weight of 634.82 g/mol, XLogP of 11.04, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzene;bis(propan-2-ol);bis(pyren-1-ol) is sourced from PubChem (CID 158038310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158038310 — identifiers, structure, computed properties (public domain)

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