2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole

C57H58F2N4O — CID 172534273

IUPAC2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1cc(C(C)(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(N3CN(c4c(F)cccc4F)c4cc(C(C)(C)C)ccc43)c2)c(C(C)(C)C)c1
InChIInChI=1S/C57H58F2N4O/c1-35(2)36-29-44(56(6,7)8)53(45(30-36)57(9,10)11)37-27-39(61-34-62(54-46(58)18-16-19-47(54)59)51-31-38(55(3,4)5)22-25-49(51)61)32-41(28-37)64-40-23-24-43-42-17-12-13-20-48(42)63(50(43)33-40)52-21-14-15-26-60-52/h12-33,35H,34H2,1-11H3
InChIKeyDTHZYHKAAVQCAF-UHFFFAOYSA-N
MW853.11 g/mol
LogP16.18
Rot. Bonds7

About 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole

2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172534273) has the molecular formula C57H58F2N4O and a molecular weight of 853.11 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID172534273
Molecular FormulaC57H58F2N4O
Molecular Weight853.11 g/mol
Exact Mass852.46
IUPAC Name2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
SMILESCC(C)c1cc(C(C)(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(N3CN(c4c(F)cccc4F)c4cc(C(C)(C)C)ccc43)c2)c(C(C)(C)C)c1
InChIInChI=1S/C57H58F2N4O/c1-35(2)36-29-44(56(6,7)8)53(45(30-36)57(9,10)11)37-27-39(61-34-62(54-46(58)18-16-19-47(54)59)51-31-38(55(3,4)5)22-25-49(51)61)32-41(28-37)64-40-23-24-43-42-17-12-13-20-48(42)63(50(43)33-40)52-21-14-15-26-60-52/h12-33,35H,34H2,1-11H3
InChIKeyDTHZYHKAAVQCAF-UHFFFAOYSA-N
XLogP16.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.11
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole with MolForge

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Related Compounds

2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172533865
2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534091
2-[3-(2,4-ditert-butylphenyl)-5-[3-[4-(3,5-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534052
2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172533850
2-[3-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534411
2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
CID 172533939
2-[3-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]-5-(4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
CID 172534157
2-[3-[3-[4-tert-butyl-2-[3,5-di(propan-2-yl)phenyl]-6-(2,4,6-trifluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530353
2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 168830495
2-[3-[3-[4-(2,4-difluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-propan-2-yl-2H-benzimidazol-1-yl]-5-[2,4-di(propan-2-yl)phenyl]phenoxy]-9-pyridin-2-ylcarbazole
CID 172534146
2-[3-[3-[2-tert-butyl-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530266
2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole (CID 172534273) is 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole is CC(C)c1cc(C(C)(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(N3CN(c4c(F)cccc4F)c4cc(C(C)(C)C)ccc43)c2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is DTHZYHKAAVQCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F2N4O/c1-35(2)36-29-44(56(6,7)8)53(45(30-36)57(9,10)11)37-27-39(61-34-62(54-46(58)18-16-19-47(54)59)51-31-38(55(3,4)5)22-25-49(51)61)32-41(28-37)64-40-23-24-43-42-17-12-13-20-48(42)63(50(43)33-40)52-21-14-15-26-60-52/h12-33,35H,34H2,1-11H3.
What are the key properties of 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 853.11 g/mol, XLogP of 16.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-tert-butyl-3-(2,6-difluorophenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butyl-4-propan-2-ylphenyl)phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172534273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).