9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole

C71H51N7O — CID 154594843

IUPAC9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c21
InChIInChI=1S/C71H51N7O/c1-71(2,3)45-37-38-72-69(39-45)78-63-28-14-9-23-55(63)58-36-33-50(43-68(58)78)79-49-18-15-17-46(40-49)74-44-73(4)70-64(74)29-16-30-65(70)77-66-41-47(75-59-24-10-5-19-51(59)52-20-6-11-25-60(52)75)31-34-56(66)57-35-32-48(42-67(57)77)76-61-26-12-7-21-53(61)54-22-8-13-27-62(54)76/h5-43H,1-4H3/i4D3
InChIKeyWEEBXYLTIVKSTF-GKOSEXJESA-N
MW1021.26 g/mol
LogP17.13
Rot. Bonds8

About 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole

9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole (PubChem CID 154594843) has the molecular formula C71H51N7O and a molecular weight of 1021.26 g/mol. Its IUPAC name is 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole.

Molecular Properties

Compound Name9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
PubChem CID154594843
Molecular FormulaC71H51N7O
Molecular Weight1021.26 g/mol
Exact Mass1020.43
IUPAC Name9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c21
InChIInChI=1S/C71H51N7O/c1-71(2,3)45-37-38-72-69(39-45)78-63-28-14-9-23-55(63)58-36-33-50(43-68(58)78)79-49-18-15-17-46(40-49)74-44-73(4)70-64(74)29-16-30-65(70)77-66-41-47(75-59-24-10-5-19-51(59)52-20-6-11-25-60(52)75)31-34-56(66)57-35-32-48(42-67(57)77)76-61-26-12-7-21-53(61)54-22-8-13-27-62(54)76/h5-43H,1-4H3/i4D3
InChIKeyWEEBXYLTIVKSTF-GKOSEXJESA-N
XLogP17.13
TPSA50.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.26
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
CID 171046778
CID 171046778
CID 171046525
CID 171046525
CID 171048138
CID 171048138
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
CID 171047244
CID 171047244
CID 171047918
CID 171047918
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxy-2H-imidazol-3-ium-2-id-1-yl)phenoxy]carbazole
CID 166029298
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
CID 164733886
CID 164733886
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
14-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 166053091

Frequently Asked Questions

What is the IUPAC name of 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole?
The IUPAC name of 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole (CID 154594843) is 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole.
What is the SMILES notation for 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole?
The canonical SMILES for 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole is [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c21.
What is the InChIKey of 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole?
The InChIKey is WEEBXYLTIVKSTF-GKOSEXJESA-N. The full InChI is InChI=1S/C71H51N7O/c1-71(2,3)45-37-38-72-69(39-45)78-63-28-14-9-23-55(63)58-36-33-50(43-68(58)78)79-49-18-15-17-46(40-49)74-44-73(4)70-64(74)29-16-30-65(70)77-66-41-47(75-59-24-10-5-19-51(59)52-20-6-11-25-60(52)75)31-34-56(66)57-35-32-48(42-67(57)77)76-61-26-12-7-21-53(61)54-22-8-13-27-62(54)76/h5-43H,1-4H3/i4D3.
What are the key properties of 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole?
9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole has a molecular weight of 1021.26 g/mol, XLogP of 17.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2,7-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 154594843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).