3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol

C47H31N3O15 — CID 170188976

About 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol

3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol (PubChem CID 170188976) has the molecular formula C47H31N3O15 and a molecular weight of 877.77 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol.

Molecular Properties

• Compound Name: 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol
• PubChem CID: 170188976
• Molecular Formula: C47H31N3O15
• Molecular Weight: 877.77 g/mol
• Exact Mass: 877.18
• IUPAC Name: 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol
• SMILES: Oc1c(O)c(O)c(-c2c(O)c(O)c3c(c2O)-c2c(O)c(O)c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5Cc5c(O)c(O)c(O)c(O)c5-6)n4)c(O)c2C3)c(O)c1O
• InChI: InChI=1S/C47H31N3O15/c51-30-22-14-23-25(33(54)27(36(57)31(23)52)28-37(58)42(63)44(65)43(64)38(28)59)26(22)35(56)39(60)29(30)47-49-45(17-11-9-16(10-12-17)15-5-2-1-3-6-15)48-46(50-47)19-8-4-7-18-20(19)13-21-24(18)34(55)41(62)40(61)32(21)53/h1-12,51-65H,13-14H2
• InChIKey: ZHXPDOWPQZDWAW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 342.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	877.77
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol?

The IUPAC name of 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol (CID 170188976) is 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol.

What is the SMILES notation for 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol?

The canonical SMILES for 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol is Oc1c(O)c(O)c(-c2c(O)c(O)c3c(c2O)-c2c(O)c(O)c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5Cc5c(O)c(O)c(O)c(O)c5-6)n4)c(O)c2C3)c(O)c1O.

What is the InChIKey of 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol?

The InChIKey is ZHXPDOWPQZDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O15/c51-30-22-14-23-25(33(54)27(36(57)31(23)52)28-37(58)42(63)44(65)43(64)38(28)59)26(22)35(56)39(60)29(30)47-49-45(17-11-9-16(10-12-17)15-5-2-1-3-6-15)48-46(50-47)19-8-4-7-18-20(19)13-21-24(18)34(55)41(62)40(61)32(21)53/h1-12,51-65H,13-14H2.

What are the key properties of 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol?

3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol has a molecular weight of 877.77 g/mol, XLogP of 6.93, 5 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3,4,5,6-pentahydroxyphenyl)-7-[4-(4-phenylphenyl)-6-(5,6,7,8-tetrahydroxy-9H-fluoren-1-yl)-1,3,5-triazin-2-yl]-9H-fluorene-1,2,4,5,6,8-hexol is sourced from PubChem (CID 170188976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).