6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol

C50H38O5 — CID 149227774

About 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol

6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 149227774) has the molecular formula C50H38O5 and a molecular weight of 718.85 g/mol. Its IUPAC name is 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 149227774
• Molecular Formula: C50H38O5
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.27
• IUPAC Name: 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5c(O)c(O)c(O)c(O)c5O)ccc34)cc21
• InChI: InChI=1S/C50H38O5/c1-49(2)37-15-9-7-11-29(37)31-20-17-27(24-39(31)49)41-33-13-5-6-14-34(33)42(28-18-21-32-30-12-8-10-16-38(30)50(3,4)40(32)25-28)36-23-26(19-22-35(36)41)43-44(51)46(53)48(55)47(54)45(43)52/h5-25,51-55H,1-4H3
• InChIKey: XJSBYLKRZUEUBB-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	12.13
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol (CID 149227774) is 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol.

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

The canonical SMILES for 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5c(O)c(O)c(O)c(O)c5O)ccc34)cc21.

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

The InChIKey is XJSBYLKRZUEUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O5/c1-49(2)37-15-9-7-11-29(37)31-20-17-27(24-39(31)49)41-33-13-5-6-14-34(33)42(28-18-21-32-30-12-8-10-16-38(30)50(3,4)40(32)25-28)36-23-26(19-22-35(36)41)43-44(51)46(53)48(55)47(54)45(43)52/h5-25,51-55H,1-4H3.

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

6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 718.85 g/mol, XLogP of 12.13, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 149227774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).