6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

C64H40O6 — CID 159454019

About 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 159454019) has the molecular formula C64H40O6 and a molecular weight of 905.02 g/mol. Its IUPAC name is 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 159454019
• Molecular Formula: C64H40O6
• Molecular Weight: 905.02 g/mol
• Exact Mass: 904.28
• IUPAC Name: 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4cc5cc(-c6ccc7c(c6)oc6ccc(-c8ccccc8)c(-c8ccccc8)c67)ccc5c5ccccc45)cc3)c3ccccc23)c(O)c1O
• InChI: InChI=1S/C64H40O6/c65-60-59(61(66)63(68)64(69)62(60)67)57-49-21-11-9-19-47(49)55(48-20-10-12-22-50(48)57)39-25-23-37(24-26-39)52-34-42-33-40(27-29-43(42)45-17-7-8-18-46(45)52)41-28-30-51-54(35-41)70-53-32-31-44(36-13-3-1-4-14-36)56(58(51)53)38-15-5-2-6-16-38/h1-35,65-69H
• InChIKey: LTSSQEGCPDNAGP-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.02
LogP ≤ 5	16.73
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 159454019) is 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(-c4cc5cc(-c6ccc7c(c6)oc6ccc(-c8ccccc8)c(-c8ccccc8)c67)ccc5c5ccccc45)cc3)c3ccccc23)c(O)c1O.

What is the InChIKey of 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is LTSSQEGCPDNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40O6/c65-60-59(61(66)63(68)64(69)62(60)67)57-49-21-11-9-19-47(49)55(48-20-10-12-22-50(48)57)39-25-23-37(24-26-39)52-34-42-33-40(27-29-43(42)45-17-7-8-18-46(45)52)41-28-30-51-54(35-41)70-53-32-31-44(36-13-3-1-4-14-36)56(58(51)53)38-15-5-2-6-16-38/h1-35,65-69H.

What are the key properties of 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?

6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 905.02 g/mol, XLogP of 16.73, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[4-[2-(8,9-diphenyldibenzofuran-3-yl)phenanthren-9-yl]phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 159454019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).