2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol

C38H25F6N9O4 — CID 135997151

About 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol

2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol (PubChem CID 135997151) has the molecular formula C38H25F6N9O4 and a molecular weight of 785.66 g/mol. Its IUPAC name is 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol
• PubChem CID: 135997151
• Molecular Formula: C38H25F6N9O4
• Molecular Weight: 785.66 g/mol
• Exact Mass: 785.19
• IUPAC Name: 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol
• SMILES: Cc1nc2nc3nc(-c4cc(O)c(-c5nc6ccc(C(c7ccc8nc(-c9cc(O)c(C)cc9O)[nH]c8c7)(C(F)(F)F)C(F)(F)F)cc6[nH]5)cc4O)[nH]c3cc2[nH]1
• InChI: InChI=1S/C38H25F6N9O4/c1-14-7-28(55)18(10-27(14)54)31-47-21-5-3-16(8-23(21)49-31)36(37(39,40)41,38(42,43)44)17-4-6-22-24(9-17)50-32(48-22)19-11-30(57)20(12-29(19)56)33-51-26-13-25-34(46-15(2)45-25)53-35(26)52-33/h3-13,54-57H,1-2H3,(H,47,49)(H,48,50)(H2,45,46,51,52,53)
• InChIKey: NYNCBXMPWCRRSZ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 208.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.66
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?

The IUPAC name of 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol (CID 135997151) is 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol.

What is the SMILES notation for 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?

The canonical SMILES for 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol is Cc1nc2nc3nc(-c4cc(O)c(-c5nc6ccc(C(c7ccc8nc(-c9cc(O)c(C)cc9O)[nH]c8c7)(C(F)(F)F)C(F)(F)F)cc6[nH]5)cc4O)[nH]c3cc2[nH]1.

What is the InChIKey of 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?

The InChIKey is NYNCBXMPWCRRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F6N9O4/c1-14-7-28(55)18(10-27(14)54)31-47-21-5-3-16(8-23(21)49-31)36(37(39,40)41,38(42,43)44)17-4-6-22-24(9-17)50-32(48-22)19-11-30(57)20(12-29(19)56)33-51-26-13-25-34(46-15(2)45-25)53-35(26)52-33/h3-13,54-57H,1-2H3,(H,47,49)(H,48,50)(H2,45,46,51,52,53).

What are the key properties of 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol?

2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol has a molecular weight of 785.66 g/mol, XLogP of 8.44, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[2-[2,5-dihydroxy-4-(11-methyl-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),4,8,11-pentaen-5-yl)phenyl]-3H-benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1H-benzimidazol-2-yl]-5-methylbenzene-1,4-diol is sourced from PubChem (CID 135997151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).