6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol

C50H38O5 — CID 142356340

About 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol

6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 142356340) has the molecular formula C50H38O5 and a molecular weight of 718.85 g/mol. Its IUPAC name is 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 142356340
• Molecular Formula: C50H38O5
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.27
• IUPAC Name: 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: C/C(=C\C(=C/C(C)c1c(O)c(O)c(O)c(O)c1O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C50H38O5/c1-29(32-15-12-16-33(27-32)31-13-4-3-5-14-31)25-35(26-30(2)44-45(51)47(53)49(55)48(54)46(44)52)34-23-24-39-38-19-8-11-22-42(38)50(43(39)28-34)40-20-9-6-17-36(40)37-18-7-10-21-41(37)50/h3-28,30,51-55H,1-2H3/b29-25+,35-26+
• InChIKey: UYNVNNQUIHEHJI-BBCYCGABSA-N
• XLogP: 11.52
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol (CID 142356340) is 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol is C/C(=C\C(=C/C(C)c1c(O)c(O)c(O)c(O)c1O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(-c2ccccc2)c1.

What is the InChIKey of 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is UYNVNNQUIHEHJI-BBCYCGABSA-N. The full InChI is InChI=1S/C50H38O5/c1-29(32-15-12-16-33(27-32)31-13-4-3-5-14-31)25-35(26-30(2)44-45(51)47(53)49(55)48(54)46(44)52)34-23-24-39-38-19-8-11-22-42(38)50(43(39)28-34)40-20-9-6-17-36(40)37-18-7-10-21-41(37)50/h3-28,30,51-55H,1-2H3/b29-25+,35-26+.

What are the key properties of 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol?

6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 718.85 g/mol, XLogP of 11.52, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,5E)-6-(3-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)hepta-3,5-dien-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 142356340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).