2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C68H71F2N4O+ — CID 172531412

IUPAC2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4cc(F)cc(F)c4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C68H71F2N4O/c1-64(2,3)44-26-27-71-62(37-44)74-58-21-17-16-20-54(58)55-25-24-52(40-61(55)74)75-53-34-47(67(10,11)12)33-51(39-53)72-41-73(60-23-19-18-22-59(60)72)63-56(42-28-45(65(4,5)6)32-46(29-42)66(7,8)9)35-48(68(13,14)15)36-57(63)43-30-49(69)38-50(70)31-43/h16-41H,1-15H3/q+1
InChIKeyMLTDUNKKSXNDMF-UHFFFAOYSA-N
MW998.34 g/mol
LogP18.29
Rot. Bonds7

About 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172531412) has the molecular formula C68H71F2N4O+ and a molecular weight of 998.34 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID172531412
Molecular FormulaC68H71F2N4O+
Molecular Weight998.34 g/mol
Exact Mass997.56
IUPAC Name2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4cc(F)cc(F)c4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1
InChIInChI=1S/C68H71F2N4O/c1-64(2,3)44-26-27-71-62(37-44)74-58-21-17-16-20-54(58)55-25-24-52(40-61(55)74)75-53-34-47(67(10,11)12)33-51(39-53)72-41-73(60-23-19-18-22-59(60)72)63-56(42-28-45(65(4,5)6)32-46(29-42)66(7,8)9)35-48(68(13,14)15)36-57(63)43-30-49(69)38-50(70)31-43/h16-41H,1-15H3/q+1
InChIKeyMLTDUNKKSXNDMF-UHFFFAOYSA-N
XLogP18.29
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.34
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064750
N-(4-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064288
N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064892
1-(4-Fluorophenyl)-2-(imidazol-1-ylmethyl)-6-methoxyindole
CID 71568445
2-(Imidazol-1-ylmethyl)-6-methoxy-1-[4-(trifluoromethyl)phenyl]indole
CID 71568446
6-(3-Ethoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155548166
6-(2-Fluoro-3-methoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155552901
2-Cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
CID 90450816
5-(4-fluorophenyl)-1-(1-(3-methoxy-4-((6-(trifluoromethyl)pyridin-3-yl)methoxy)phenyl)ethyl)-1H-benzo[d]imidazole
CID 118009837
8-(3-Cyclohexylbenzimidazol-5-yl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazine
CID 155810732
US20240025892, Example 18
CID 168071190

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172531412) is 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4cc(F)cc(F)c4)cc(C(C)(C)C)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is MLTDUNKKSXNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71F2N4O/c1-64(2,3)44-26-27-71-62(37-44)74-58-21-17-16-20-54(58)55-25-24-52(40-61(55)74)75-53-34-47(67(10,11)12)33-51(39-53)72-41-73(60-23-19-18-22-59(60)72)63-56(42-28-45(65(4,5)6)32-46(29-42)66(7,8)9)35-48(68(13,14)15)36-57(63)43-30-49(69)38-50(70)31-43/h16-41H,1-15H3/q+1.
What are the key properties of 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 998.34 g/mol, XLogP of 18.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172531412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).