8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine

C35H28F3N3S — CID 176756396

IUPAC8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2nc(C(F)(F)F)ccc23)nc2ccc3ccccc3c21
InChIInChI=1S/C35H28F3N3S/c1-19(2)22-11-7-12-23(20(3)4)30(22)41-31-24-10-6-5-9-21(24)15-17-28(31)39-33(41)27-14-8-13-25-26-16-18-29(35(36,37)38)40-34(26)42-32(25)27/h5-20H,1-4H3
InChIKeyMRSVWTXUDYJYEQ-UHFFFAOYSA-N
MW579.69 g/mol
LogP10.87
Rot. Bonds4

About 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176756396) has the molecular formula C35H28F3N3S and a molecular weight of 579.69 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine
PubChem CID176756396
Molecular FormulaC35H28F3N3S
Molecular Weight579.69 g/mol
Exact Mass579.20
IUPAC Name8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2nc(C(F)(F)F)ccc23)nc2ccc3ccccc3c21
InChIInChI=1S/C35H28F3N3S/c1-19(2)22-11-7-12-23(20(3)4)30(22)41-31-24-10-6-5-9-21(24)15-17-28(31)39-33(41)27-14-8-13-25-26-16-18-29(35(36,37)38)40-34(26)42-32(25)27/h5-20H,1-4H3
InChIKeyMRSVWTXUDYJYEQ-UHFFFAOYSA-N
XLogP10.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluorodibenzofuran-4-yl)benzo[e]benzimidazole
CID 162776925
8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
2-phenanthro[1,2-b][1]benzofuran-10-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 156659584
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
2-naphtho[1,2-b][1]benzofuran-10-yl-1-(2-phenylphenyl)benzo[e]benzimidazole
CID 156660260
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
CID 177270858
2-(3,3-dimethylbutan-2-yl)-8-[1-(10-propan-2-ylphenanthren-9-yl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668771
8-[6-[2-[6-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140742158
10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]isoquinoline
CID 176752056
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine (CID 176756396) is 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2nc(C(F)(F)F)ccc23)nc2ccc3ccccc3c21.
What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is MRSVWTXUDYJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N3S/c1-19(2)22-11-7-12-23(20(3)4)30(22)41-31-24-10-6-5-9-21(24)15-17-28(31)39-33(41)27-14-8-13-25-26-16-18-29(35(36,37)38)40-34(26)42-32(25)27/h5-20H,1-4H3.
What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine?
8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 579.69 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176756396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).