6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

C45H28N4O11 — CID 170370909

About 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 170370909) has the molecular formula C45H28N4O11 and a molecular weight of 800.74 g/mol. Its IUPAC name is 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 170370909
• Molecular Formula: C45H28N4O11
• Molecular Weight: 800.74 g/mol
• Exact Mass: 800.18
• IUPAC Name: 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2nc(-c3ccc4oc5cccc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)c5c4c3)nc(-c3c(O)c(O)c(O)c(O)c3O)n2)c(O)c1O
• InChI: InChI=1S/C45H28N4O11/c50-33-31(34(51)38(55)41(58)37(33)54)44-46-43(47-45(48-44)32-35(52)39(56)42(59)40(57)36(32)53)21-14-16-28-24(18-21)30-27(11-6-12-29(30)60-28)49-25-10-5-4-9-22(25)23-17-20(13-15-26(23)49)19-7-2-1-3-8-19/h1-18,50-59H
• InChIKey: ZWYZPOBYYUJPFS-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 259.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.74
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (CID 170370909) is 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2nc(-c3ccc4oc5cccc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)c5c4c3)nc(-c3c(O)c(O)c(O)c(O)c3O)n2)c(O)c1O.

What is the InChIKey of 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is ZWYZPOBYYUJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4O11/c50-33-31(34(51)38(55)41(58)37(33)54)44-46-43(47-45(48-44)32-35(52)39(56)42(59)40(57)36(32)53)21-14-16-28-24(18-21)30-27(11-6-12-29(30)60-28)49-25-10-5-4-9-22(25)23-17-20(13-15-26(23)49)19-7-2-1-3-8-19/h1-18,50-59H.

What are the key properties of 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 800.74 g/mol, XLogP of 8.59, 5 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-[9-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 170370909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).