3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol

C48H29IO5 — CID 163467017

About 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol

3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol (PubChem CID 163467017) has the molecular formula C48H29IO5 and a molecular weight of 812.66 g/mol. Its IUPAC name is 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol
• PubChem CID: 163467017
• Molecular Formula: C48H29IO5
• Molecular Weight: 812.66 g/mol
• Exact Mass: 812.11
• IUPAC Name: 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol
• SMILES: Oc1c(O)c(-c2c3ccccc3c(-c3cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)c4ccccc4c3)c3ccccc23)c(O)c(O)c1I
• InChI: InChI=1S/C48H29IO5/c49-43-46(52)44(50)42(45(51)47(43)53)41-34-19-8-6-17-32(34)40(33-18-7-9-20-35(33)41)29-22-27-14-4-5-15-30(27)36(25-29)28-23-37(26-12-2-1-3-13-26)48-38(24-28)31-16-10-11-21-39(31)54-48/h1-25,50-53H
• InChIKey: BTLXGRQFYBOJGT-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.66
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	4
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol (CID 163467017) is 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol.

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

The canonical SMILES for 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol is Oc1c(O)c(-c2c3ccccc3c(-c3cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)c4ccccc4c3)c3ccccc23)c(O)c(O)c1I.

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

The InChIKey is BTLXGRQFYBOJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29IO5/c49-43-46(52)44(50)42(45(51)47(43)53)41-34-19-8-6-17-32(34)40(33-18-7-9-20-35(33)41)29-22-27-14-4-5-15-30(27)36(25-29)28-23-37(26-12-2-1-3-13-26)48-38(24-28)31-16-10-11-21-39(31)54-48/h1-25,50-53H.

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

3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol has a molecular weight of 812.66 g/mol, XLogP of 13.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-6-[10-[4-(4-phenyldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,4,5-tetrol is sourced from PubChem (CID 163467017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).