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

C59H50N4O — CID 171415978

IUPAC6-[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
SMILES[2H]C([2H])(c1cccc(-n2[c-][n+](-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3cc4occc4cn3)c2c1
InChIInChI=1S/C59H50N4O/c1-58(2,3)44-20-15-19-42(33-44)50-35-45(59(4,5)6)34-49(41-17-8-7-9-18-41)57(50)62-38-61(52-24-12-13-25-53(52)62)46-21-14-16-39(31-46)30-40-26-27-48-47-22-10-11-23-51(47)63(54(48)32-40)56-36-55-43(37-60-56)28-29-64-55/h7-29,31-37H,30H2,1-6H3/i30D2
InChIKeyMBLULDWEIPZIGH-GQSUAVQFSA-N
MW833.09 g/mol
LogP14.47
Rot. Bonds7

About 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

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 (PubChem CID 171415978) has the molecular formula C59H50N4O and a molecular weight of 833.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID171415978
Molecular FormulaC59H50N4O
Molecular Weight833.09 g/mol
Exact Mass832.41
IUPAC Name6-[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
SMILES[2H]C([2H])(c1cccc(-n2[c-][n+](-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3cc4occc4cn3)c2c1
InChIInChI=1S/C59H50N4O/c1-58(2,3)44-20-15-19-42(33-44)50-35-45(59(4,5)6)34-49(41-17-8-7-9-18-41)57(50)62-38-61(52-24-12-13-25-53(52)62)46-21-14-16-39(31-46)30-40-26-27-48-47-22-10-11-23-51(47)63(54(48)32-40)56-36-55-43(37-60-56)28-29-64-55/h7-29,31-37H,30H2,1-6H3/i30D2
InChIKeyMBLULDWEIPZIGH-GQSUAVQFSA-N
XLogP14.47
TPSA39.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 514.47
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-[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 with MolForge

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Related Compounds

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
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-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
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609998
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
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-(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
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
6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 171610949
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
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 171427060
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]-9-(4-ethyl-5-phenyl-2-pyridinyl)carbazole
CID 171610670

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(c1cccc(-n2[c-][n+](-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3cc4occc4cn3)c2c1.
What is the InChIKey of 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?
The InChIKey is MBLULDWEIPZIGH-GQSUAVQFSA-N. The full InChI is InChI=1S/C59H50N4O/c1-58(2,3)44-20-15-19-42(33-44)50-35-45(59(4,5)6)34-49(41-17-8-7-9-18-41)57(50)62-38-61(52-24-12-13-25-53(52)62)46-21-14-16-39(31-46)30-40-26-27-48-47-22-10-11-23-51(47)63(54(48)32-40)56-36-55-43(37-60-56)28-29-64-55/h7-29,31-37H,30H2,1-6H3/i30D2.
What are the key properties of 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?
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 has a molecular weight of 833.09 g/mol, XLogP of 14.47, 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-[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 is sourced from PubChem (CID 171415978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).