5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol

C36H26N4O6 — CID 155808632

IUPAC5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
SMILESCc1cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c1O
InChIInChI=1S/C36H26N4O6/c1-15-11-17-19(13-25(41)33(45)29(17)35-37-21-7-3-4-8-22(21)38-35)31(43)27(15)28-16(2)12-18-20(32(28)44)14-26(42)34(46)30(18)36-39-23-9-5-6-10-24(23)40-36/h3-14,41-46H,1-2H3,(H,37,38)(H,39,40)
InChIKeyGAIUVLLBLNSBDL-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.60
Rot. Bonds3

About 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol

5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol (PubChem CID 155808632) has the molecular formula C36H26N4O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
PubChem CID155808632
Molecular FormulaC36H26N4O6
Molecular Weight610.63 g/mol
Exact Mass610.19
IUPAC Name5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol
SMILESCc1cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c1O
InChIInChI=1S/C36H26N4O6/c1-15-11-17-19(13-25(41)33(45)29(17)35-37-21-7-3-4-8-22(21)38-35)31(43)27(15)28-16(2)12-18-20(32(28)44)14-26(42)34(46)30(18)36-39-23-9-5-6-10-24(23)40-36/h3-14,41-46H,1-2H3,(H,37,38)(H,39,40)
InChIKeyGAIUVLLBLNSBDL-UHFFFAOYSA-N
XLogP7.60
TPSA178.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol (CID 155808632) is 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol is Cc1cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(-c3nc4ccccc4[nH]3)c(O)c(O)cc2c1O.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
The InChIKey is GAIUVLLBLNSBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O6/c1-15-11-17-19(13-25(41)33(45)29(17)35-37-21-7-3-4-8-22(21)38-35)31(43)27(15)28-16(2)12-18-20(32(28)44)14-26(42)34(46)30(18)36-39-23-9-5-6-10-24(23)40-36/h3-14,41-46H,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol?
5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol has a molecular weight of 610.63 g/mol, XLogP of 7.60, 3 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-2-[5-(1H-benzimidazol-2-yl)-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-3-methylnaphthalene-1,6,7-triol is sourced from PubChem (CID 155808632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).