N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline

C41H53N3S — CID 58637047

IUPACN-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCc1sc2ccccc2c1-c1cn(C)c(C(Nc2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1
InChIInChI=1S/C41H53N3S/c1-23(2)29-20-33(26(7)8)38(34(21-29)27(9)10)40(43-39-30(24(3)4)17-15-18-31(39)25(5)6)41-42-35(22-44(41)12)37-28(11)45-36-19-14-13-16-32(36)37/h13-27,40,43H,1-12H3
InChIKeyBEYQNBAMHRGRPJ-UHFFFAOYSA-N
MW619.96 g/mol
LogP12.43
Rot. Bonds10

About N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline

N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline (PubChem CID 58637047) has the molecular formula C41H53N3S and a molecular weight of 619.96 g/mol. Its IUPAC name is N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline
PubChem CID58637047
Molecular FormulaC41H53N3S
Molecular Weight619.96 g/mol
Exact Mass619.40
IUPAC NameN-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline
SMILESCc1sc2ccccc2c1-c1cn(C)c(C(Nc2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1
InChIInChI=1S/C41H53N3S/c1-23(2)29-20-33(26(7)8)38(34(21-29)27(9)10)40(43-39-30(24(3)4)17-15-18-31(39)25(5)6)41-42-35(22-44(41)12)37-28(11)45-36-19-14-13-16-32(36)37/h13-27,40,43H,1-12H3
InChIKeyBEYQNBAMHRGRPJ-UHFFFAOYSA-N
XLogP12.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.96
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline (CID 58637047) is N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline is Cc1sc2ccccc2c1-c1cn(C)c(C(Nc2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.
What is the InChIKey of N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is BEYQNBAMHRGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3S/c1-23(2)29-20-33(26(7)8)38(34(21-29)27(9)10)40(43-39-30(24(3)4)17-15-18-31(39)25(5)6)41-42-35(22-44(41)12)37-28(11)45-36-19-14-13-16-32(36)37/h13-27,40,43H,1-12H3.
What are the key properties of N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline?
N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 619.96 g/mol, XLogP of 12.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-4-(2-methyl-1-benzothiophen-3-yl)imidazol-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 58637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).