2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline

C36H37N7 — CID 118185048

IUPAC2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline
SMILESCC(C)c1nc2ccccc2n1-c1cc(-n2c(C(C)C)nc3ccccc32)c(N)c(-n2c(C(C)C)nc3ccccc32)c1
InChIInChI=1S/C36H37N7/c1-21(2)34-38-25-13-7-10-16-28(25)41(34)24-19-31(42-29-17-11-8-14-26(29)39-35(42)22(3)4)33(37)32(20-24)43-30-18-12-9-15-27(30)40-36(43)23(5)6/h7-23H,37H2,1-6H3
InChIKeySVRAXNOKROOBLC-UHFFFAOYSA-N
MW567.74 g/mol
LogP8.66
Rot. Bonds6

About 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline

2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline (PubChem CID 118185048) has the molecular formula C36H37N7 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline.

Molecular Properties

Compound Name2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline
PubChem CID118185048
Molecular FormulaC36H37N7
Molecular Weight567.74 g/mol
Exact Mass567.31
IUPAC Name2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline
SMILESCC(C)c1nc2ccccc2n1-c1cc(-n2c(C(C)C)nc3ccccc32)c(N)c(-n2c(C(C)C)nc3ccccc32)c1
InChIInChI=1S/C36H37N7/c1-21(2)34-38-25-13-7-10-16-28(25)41(34)24-19-31(42-29-17-11-8-14-26(29)39-35(42)22(3)4)33(37)32(20-24)43-30-18-12-9-15-27(30)40-36(43)23(5)6/h7-23H,37H2,1-6H3
InChIKeySVRAXNOKROOBLC-UHFFFAOYSA-N
XLogP8.66
TPSA79.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline?
The IUPAC name of 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline (CID 118185048) is 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline.
What is the SMILES notation for 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline?
The canonical SMILES for 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline is CC(C)c1nc2ccccc2n1-c1cc(-n2c(C(C)C)nc3ccccc32)c(N)c(-n2c(C(C)C)nc3ccccc32)c1.
What is the InChIKey of 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline?
The InChIKey is SVRAXNOKROOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7/c1-21(2)34-38-25-13-7-10-16-28(25)41(34)24-19-31(42-29-17-11-8-14-26(29)39-35(42)22(3)4)33(37)32(20-24)43-30-18-12-9-15-27(30)40-36(43)23(5)6/h7-23H,37H2,1-6H3.
What are the key properties of 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline?
2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline has a molecular weight of 567.74 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2-propan-2-ylbenzimidazol-1-yl)aniline is sourced from PubChem (CID 118185048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).