6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine

C59H52N4O — CID 171415928

IUPAC6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccccc3C(C)(C)C)c2-[n+]2[c-]n(-c3cccc(Cc4ccc5c6ccccc6n(-c6cc7c(cn6)COC7)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C59H52N4O/c1-58(2,3)44-28-26-41(27-29-44)46-19-14-20-50(47-17-7-9-21-51(47)59(4,5)6)57(46)62-38-61(53-23-11-12-24-54(53)62)45-16-13-15-39(32-45)31-40-25-30-49-48-18-8-10-22-52(48)63(55(49)33-40)56-34-42-36-64-37-43(42)35-60-56/h7-30,32-35H,31,36-37H2,1-6H3
InChIKeyAIDWBHHVDIJSST-UHFFFAOYSA-N
MW833.09 g/mol
LogP13.75
Rot. Bonds7

About 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine

6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (PubChem CID 171415928) has the molecular formula C59H52N4O and a molecular weight of 833.09 g/mol. Its IUPAC name is 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine.

Molecular Properties

Compound Name6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
PubChem CID171415928
Molecular FormulaC59H52N4O
Molecular Weight833.09 g/mol
Exact Mass832.41
IUPAC Name6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3ccccc3C(C)(C)C)c2-[n+]2[c-]n(-c3cccc(Cc4ccc5c6ccccc6n(-c6cc7c(cn6)COC7)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C59H52N4O/c1-58(2,3)44-28-26-41(27-29-44)46-19-14-20-50(47-17-7-9-21-51(47)59(4,5)6)57(46)62-38-61(53-23-11-12-24-54(53)62)45-16-13-15-39(32-45)31-40-25-30-49-48-18-8-10-22-52(48)63(55(49)33-40)56-34-42-36-64-37-43(42)35-60-56/h7-30,32-35H,31,36-37H2,1-6H3
InChIKeyAIDWBHHVDIJSST-UHFFFAOYSA-N
XLogP13.75
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine with MolForge

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Related Compounds

6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine
CID 171416092
6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
CID 171415976
6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
CID 171415875
9-[5-(4-tert-butylphenyl)-4-ethyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610260
7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine
CID 171415952
6-[2-[[3-[3-[2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)-4-methylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]methyl]-1H-carbazol-1-id-9-yl]-1,3-dihydrofuro[3,4-c]pyridine;platinum
CID 171415992
6-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-dideuteriomethyl]carbazol-9-yl]furo[3,2-c]pyridine
CID 171415978
6-[2-[[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine
CID 171416097
9-[5-(4-tert-butylphenyl)-4-pentan-3-yl-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610682
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
CID 171610953
4-[2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[3,2-c]pyridine
CID 171416087
9-[5-(4-tert-butylphenyl)-4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610616

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?
The IUPAC name of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (CID 171415928) is 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine.
What is the SMILES notation for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?
The canonical SMILES for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine is CC(C)(C)c1ccc(-c2cccc(-c3ccccc3C(C)(C)C)c2-[n+]2[c-]n(-c3cccc(Cc4ccc5c6ccccc6n(-c6cc7c(cn6)COC7)c5c4)c3)c3ccccc32)cc1.
What is the InChIKey of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?
The InChIKey is AIDWBHHVDIJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N4O/c1-58(2,3)44-28-26-41(27-29-44)46-19-14-20-50(47-17-7-9-21-51(47)59(4,5)6)57(46)62-38-61(53-23-11-12-24-54(53)62)45-16-13-15-39(32-45)31-40-25-30-49-48-18-8-10-22-52(48)63(55(49)33-40)56-34-42-36-64-37-43(42)35-60-56/h7-30,32-35H,31,36-37H2,1-6H3.
What are the key properties of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?
6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine has a molecular weight of 833.09 g/mol, XLogP of 13.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine is sourced from PubChem (CID 171415928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).