1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole

C36H32N2S — CID 176814811

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2sc3cc4ccccc4cc3c12
InChIInChI=1S/C36H32N2S/c1-21(2)26-13-10-14-27(22(3)4)34(26)38-31-16-9-8-15-30(31)37-36(38)28-18-17-23(5)33-29-19-24-11-6-7-12-25(24)20-32(29)39-35(28)33/h6-22H,1-5H3/i5D3
InChIKeyMWCFCEDFXRPHRU-VPYROQPTSA-N
MW527.75 g/mol
LogP10.77
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole (PubChem CID 176814811) has the molecular formula C36H32N2S and a molecular weight of 527.75 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
PubChem CID176814811
Molecular FormulaC36H32N2S
Molecular Weight527.75 g/mol
Exact Mass527.25
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2sc3cc4ccccc4cc3c12
InChIInChI=1S/C36H32N2S/c1-21(2)26-13-10-14-27(22(3)4)34(26)38-31-16-9-8-15-30(31)37-36(38)28-18-17-23(5)33-29-19-24-11-6-7-12-25(24)20-32(29)39-35(28)33/h6-22H,1-5H3/i5D3
InChIKeyMWCFCEDFXRPHRU-VPYROQPTSA-N
XLogP10.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
1-ethyl-2-[1-(trideuteriomethyl)dibenzothiophen-4-yl]benzimidazole
CID 167355658
4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 170941193
1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole
CID 156657637
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
1-[2,6-di(propan-2-yl)phenyl]-2-(17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18(23),19,21-dodecaen-21-yl)benzimidazole
CID 167355085
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
CID 170931356
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole (CID 176814811) is 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole is [2H]C([2H])([2H])c1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2sc3cc4ccccc4cc3c12.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole?
The InChIKey is MWCFCEDFXRPHRU-VPYROQPTSA-N. The full InChI is InChI=1S/C36H32N2S/c1-21(2)26-13-10-14-27(22(3)4)34(26)38-31-16-9-8-15-30(31)37-36(38)28-18-17-23(5)33-29-19-24-11-6-7-12-25(24)20-32(29)39-35(28)33/h6-22H,1-5H3/i5D3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole?
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole has a molecular weight of 527.75 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole is sourced from PubChem (CID 176814811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).