1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide

C36H40N4 — CID 155523866

IUPAC1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2c(c1)nc(-c1ccc3c(c1)C(C)(C)CCC3(C)C)n2Cc1ccc2ccccc2c1
InChIInChI=1S/C36H40N4/c1-23(2)38-33(37)27-14-16-32-31(21-27)39-34(40(32)22-24-11-12-25-9-7-8-10-26(25)19-24)28-13-15-29-30(20-28)36(5,6)18-17-35(29,3)4/h7-16,19-21,23H,17-18,22H2,1-6H3,(H2,37,38)
InChIKeyXHTBGUDHBZLDQU-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.37
Rot. Bonds5

About 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide

1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide (PubChem CID 155523866) has the molecular formula C36H40N4 and a molecular weight of 528.74 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide
PubChem CID155523866
Molecular FormulaC36H40N4
Molecular Weight528.74 g/mol
Exact Mass528.33
IUPAC Name1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2c(c1)nc(-c1ccc3c(c1)C(C)(C)CCC3(C)C)n2Cc1ccc2ccccc2c1
InChIInChI=1S/C36H40N4/c1-23(2)38-33(37)27-14-16-32-31(21-27)39-34(40(32)22-24-11-12-25-9-7-8-10-26(25)19-24)28-13-15-29-30(20-28)36(5,6)18-17-35(29,3)4/h7-16,19-21,23H,17-18,22H2,1-6H3,(H2,37,38)
InChIKeyXHTBGUDHBZLDQU-UHFFFAOYSA-N
XLogP8.37
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4'-[[2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]-methyl]-2-(1H-tetrazol-5-yl)-biphenyl
CID 10437261
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1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole
CID 13105560

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide?
The IUPAC name of 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide (CID 155523866) is 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide.
What is the SMILES notation for 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide?
The canonical SMILES for 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2c(c1)nc(-c1ccc3c(c1)C(C)(C)CCC3(C)C)n2Cc1ccc2ccccc2c1.
What is the InChIKey of 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide?
The InChIKey is XHTBGUDHBZLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4/c1-23(2)38-33(37)27-14-16-32-31(21-27)39-34(40(32)22-24-11-12-25-9-7-8-10-26(25)19-24)28-13-15-29-30(20-28)36(5,6)18-17-35(29,3)4/h7-16,19-21,23H,17-18,22H2,1-6H3,(H2,37,38).
What are the key properties of 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide?
1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide has a molecular weight of 528.74 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide is sourced from PubChem (CID 155523866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).