6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

C54H36O6 — CID 163683547

About 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163683547) has the molecular formula C54H36O6 and a molecular weight of 780.88 g/mol. Its IUPAC name is 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 163683547
• Molecular Formula: C54H36O6
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.25
• IUPAC Name: 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2c3ccccc3c(-c3cc(-c4c(C5=CCCC=C5)ccc5oc6ccc(-c7ccccc7)cc6c45)c4ccccc4c3)c3ccccc23)c(O)c1O
• InChI: InChI=1S/C54H36O6/c55-50-49(51(56)53(58)54(59)52(50)57)47-39-21-11-9-19-37(39)45(38-20-10-12-22-40(38)47)34-27-33-17-7-8-18-35(33)41(29-34)46-36(31-15-5-2-6-16-31)24-26-44-48(46)42-28-32(23-25-43(42)60-44)30-13-3-1-4-14-30/h1,3-5,7-29,55-59H,2,6H2
• InChIKey: JMWHWNOQMSOZKA-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163683547) is 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3cc(-c4c(C5=CCCC=C5)ccc5oc6ccc(-c7ccccc7)cc6c45)c4ccccc4c3)c3ccccc23)c(O)c1O.

What is the InChIKey of 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is JMWHWNOQMSOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36O6/c55-50-49(51(56)53(58)54(59)52(50)57)47-39-21-11-9-19-37(39)45(38-20-10-12-22-40(38)47)34-27-33-17-7-8-18-35(33)41(29-34)46-36(31-15-5-2-6-16-31)24-26-44-48(46)42-28-32(23-25-43(42)60-44)30-13-3-1-4-14-30/h1,3-5,7-29,55-59H,2,6H2.

What are the key properties of 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 780.88 g/mol, XLogP of 13.98, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[4-(2-cyclohexa-1,5-dien-1-yl-8-phenyldibenzofuran-1-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).