ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol

C46H48O3 — CID 143739698

About ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol

ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol (PubChem CID 143739698) has the molecular formula C46H48O3 and a molecular weight of 648.89 g/mol. Its IUPAC name is ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol.

Molecular Properties

• Compound Name: ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol
• PubChem CID: 143739698
• Molecular Formula: C46H48O3
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.36
• IUPAC Name: ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol
• SMILES: CC.CC.CC.CC.Oc1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1O)-c1ccc(-c2ccccc2)c2c(O)ccc-3c12
• InChI: InChI=1S/C38H24O3.4C2H6/c39-30-19-18-27-35-26(17-16-25(36(30)35)22-10-4-1-5-11-22)37-33(23-12-6-2-7-13-23)28-20-31(40)32(41)21-29(28)34(38(27)37)24-14-8-3-9-15-24;4*1-2/h1-21,39-41H;4*1-2H3
• InChIKey: BVGQJJBLQSNXIN-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol?

The IUPAC name of ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol (CID 143739698) is ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol.

What is the SMILES notation for ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol?

The canonical SMILES for ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol is CC.CC.CC.CC.Oc1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1O)-c1ccc(-c2ccccc2)c2c(O)ccc-3c12.

What is the InChIKey of ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol?

The InChIKey is BVGQJJBLQSNXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24O3.4C2H6/c39-30-19-18-27-35-26(17-16-25(36(30)35)22-10-4-1-5-11-22)37-33(23-12-6-2-7-13-23)28-20-31(40)32(41)21-29(28)34(38(27)37)24-14-8-3-9-15-24;4*1-2/h1-21,39-41H;4*1-2H3.

What are the key properties of ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol?

ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol has a molecular weight of 648.89 g/mol, XLogP of 13.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3,7,12-triphenylbenzo[k]fluoranthene-4,9,10-triol is sourced from PubChem (CID 143739698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).