2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol

C64H66F3N3OS — CID 177073448

IUPAC2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ncc(C(F)(F)F)c6c(C)c(-c7ccc(C(C)(C)C)cc7)sc56)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C64H66F3N3OS/c1-36-28-37(2)55(47(29-36)39-20-17-16-18-21-39)70-51-23-19-22-46(54(51)69-59(70)48-33-45(62(10,11)12)34-49(56(48)71)63(13,14)15)41-30-42(32-44(31-41)61(7,8)9)53-58-52(50(35-68-53)64(65,66)67)38(3)57(72-58)40-24-26-43(27-25-40)60(4,5)6/h16-35,71H,1-15H3
InChIKeyIAQNLXNFRREFNQ-UHFFFAOYSA-N
MW982.31 g/mol
LogP18.81
Rot. Bonds6

About 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 177073448) has the molecular formula C64H66F3N3OS and a molecular weight of 982.31 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol
PubChem CID177073448
Molecular FormulaC64H66F3N3OS
Molecular Weight982.31 g/mol
Exact Mass981.49
IUPAC Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol
SMILESCc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ncc(C(F)(F)F)c6c(C)c(-c7ccc(C(C)(C)C)cc7)sc56)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C64H66F3N3OS/c1-36-28-37(2)55(47(29-36)39-20-17-16-18-21-39)70-51-23-19-22-46(54(51)69-59(70)48-33-45(62(10,11)12)34-49(56(48)71)63(13,14)15)41-30-42(32-44(31-41)61(7,8)9)53-58-52(50(35-68-53)64(65,66)67)38(3)57(72-58)40-24-26-43(27-25-40)60(4,5)6/h16-35,71H,1-15H3
InChIKeyIAQNLXNFRREFNQ-UHFFFAOYSA-N
XLogP18.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.31
LogP ≤ 518.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol with MolForge

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Related Compounds

[4-(3-Thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaen-10-yl)phenyl] trifluoromethanesulfonate
CID 156501464
[4-(19-Thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate
CID 156501487
[4-(3-Thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaen-19-yl)phenyl] trifluoromethanesulfonate
CID 156501491
[4-(28-Thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)phenyl] trifluoromethanesulfonate
CID 156501506
[4-(28-Thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaen-19-yl)phenyl] trifluoromethanesulfonate
CID 156501517
[4-(28-Thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-12-yl)phenyl] trifluoromethanesulfonate
CID 156501524
2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-(4-fluorophenyl)-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 164518279
2,4-Ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164518281
2,4-Ditert-butyl-6-[4-[3-(5-methyl-4-phenyl-2-pyridinyl)-5-phenylbenzene-2-id-1-yl]-1-(trifluoromethyl)benzimidazol-2-yl]phenol;platinum
CID 164701419
4-Tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[5-(2,2-dimethylpropyl)-15-phenyl-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaen-13-yl]benzimidazol-2-yl]phenol;platinum
CID 164939660
2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 164939725
4-Tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[5-(2,2-dimethylpropyl)-15-phenyl-3-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-13-yl]benzimidazol-2-yl]phenol;platinum
CID 164939832

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol (CID 177073448) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol is Cc1cc(C)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ncc(C(F)(F)F)c6c(C)c(-c7ccc(C(C)(C)C)cc7)sc56)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol?
The InChIKey is IAQNLXNFRREFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66F3N3OS/c1-36-28-37(2)55(47(29-36)39-20-17-16-18-21-39)70-51-23-19-22-46(54(51)69-59(70)48-33-45(62(10,11)12)34-49(56(48)71)63(13,14)15)41-30-42(32-44(31-41)61(7,8)9)53-58-52(50(35-68-53)64(65,66)67)38(3)57(72-58)40-24-26-43(27-25-40)60(4,5)6/h16-35,71H,1-15H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 982.31 g/mol, XLogP of 18.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenyl]-1-(2,4-dimethyl-6-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177073448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).