9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol

C51H32N4O12 — CID 174343726

About 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol

9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol (PubChem CID 174343726) has the molecular formula C51H32N4O12 and a molecular weight of 892.83 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol.

Molecular Properties

• Compound Name: 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol
• PubChem CID: 174343726
• Molecular Formula: C51H32N4O12
• Molecular Weight: 892.83 g/mol
• Exact Mass: 892.20
• IUPAC Name: 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol
• SMILES: Oc1cc(-c2c(O)c(O)c3c(c2O)c2c(O)c(O)c(O)c(O)c2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2-c2ccccc2)c(O)c(O)c1O
• InChI: InChI=1S/C51H32N4O12/c56-31-21-29(38(57)45(64)39(31)58)33-40(59)34-35-37(44(63)47(66)46(65)42(35)61)55(36(34)43(62)41(33)60)30-19-18-24(20-28(30)22-10-3-1-4-11-22)50-52-49(23-12-5-2-6-13-23)53-51(54-50)27-16-9-15-26-25-14-7-8-17-32(25)67-48(26)27/h1-21,56-66H
• InChIKey: DXNHSMJOHKKSBD-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 279.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.83
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol?

The IUPAC name of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol (CID 174343726) is 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol.

What is the SMILES notation for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol?

The canonical SMILES for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol is Oc1cc(-c2c(O)c(O)c3c(c2O)c2c(O)c(O)c(O)c(O)c2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2-c2ccccc2)c(O)c(O)c1O.

What is the InChIKey of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol?

The InChIKey is DXNHSMJOHKKSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O12/c56-31-21-29(38(57)45(64)39(31)58)33-40(59)34-35-37(44(63)47(66)46(65)42(35)61)55(36(34)43(62)41(33)60)30-19-18-24(20-28(30)22-10-3-1-4-11-22)50-52-49(23-12-5-2-6-13-23)53-51(54-50)27-16-9-15-26-25-14-7-8-17-32(25)67-48(26)27/h1-21,56-66H.

What are the key properties of 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol?

9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol has a molecular weight of 892.83 g/mol, XLogP of 9.96, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-6-(2,3,4,5-tetrahydroxyphenyl)carbazole-1,2,3,4,5,7,8-heptol is sourced from PubChem (CID 174343726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).