2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

C25H24N6O — CID 135879384

IUPAC2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cccc(C(C)(C)C)c5O)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C25H24N6O/c1-25(2,3)16-6-4-5-15(21(16)32)24-29-18-10-8-14(12-20(18)31-24)23-28-17-9-7-13(22(26)27)11-19(17)30-23/h4-12,32H,1-3H3,(H3,26,27)(H,28,30)(H,29,31)
InChIKeyADNQIAKQUHWSCS-UHFFFAOYSA-N
MW424.51 g/mol
LogP5.06
Rot. Bonds3

About 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135879384) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID135879384
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cccc(C(C)(C)C)c5O)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C25H24N6O/c1-25(2,3)16-6-4-5-15(21(16)32)24-29-18-10-8-14(12-20(18)31-24)23-28-17-9-7-13(22(26)27)11-19(17)30-23/h4-12,32H,1-3H3,(H3,26,27)(H,28,30)(H,29,31)
InChIKeyADNQIAKQUHWSCS-UHFFFAOYSA-N
XLogP5.06
TPSA127.46 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 135879384) is 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc4nc(-c5cccc(C(C)(C)C)c5O)[nH]c4c3)[nH]c2c1.
What is the InChIKey of 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is ADNQIAKQUHWSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-25(2,3)16-6-4-5-15(21(16)32)24-29-18-10-8-14(12-20(18)31-24)23-28-17-9-7-13(22(26)27)11-19(17)30-23/h4-12,32H,1-3H3,(H3,26,27)(H,28,30)(H,29,31).
What are the key properties of 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 424.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-2-hydroxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135879384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).