N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide

C30H30N8O — CID 11678002

IUPACN'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4c3)[nH]c2c1
InChIInChI=1S/C30H30N8O/c1-15(2)33-27(31)17-5-8-21-23(12-17)37-29(35-21)19-7-10-25-20(11-19)14-26(39-25)30-36-22-9-6-18(13-24(22)38-30)28(32)34-16(3)4/h5-16H,1-4H3,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38)
InChIKeyKQMWVGPRWXRWKN-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.75
Rot. Bonds6

About N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide

N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11678002) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID11678002
Molecular FormulaC30H30N8O
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC NameN'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4c3)[nH]c2c1
InChIInChI=1S/C30H30N8O/c1-15(2)33-27(31)17-5-8-21-23(12-17)37-29(35-21)19-7-10-25-20(11-19)14-26(39-25)30-36-22-9-6-18(13-24(22)38-30)28(32)34-16(3)4/h5-16H,1-4H3,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38)
InChIKeyKQMWVGPRWXRWKN-UHFFFAOYSA-N
XLogP5.75
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide (CID 11678002) is N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc4oc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)cc4c3)[nH]c2c1.
What is the InChIKey of N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is KQMWVGPRWXRWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O/c1-15(2)33-27(31)17-5-8-21-23(12-17)37-29(35-21)19-7-10-25-20(11-19)14-26(39-25)30-36-22-9-6-18(13-24(22)38-30)28(32)34-16(3)4/h5-16H,1-4H3,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38).
What are the key properties of N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide?
N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 518.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1-benzofuran-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11678002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).