9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide

C35H31IN4O — CID 137364561

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
SMILES[2H]C([2H])([2H])[n+]1cn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.[I-]
InChIInChI=1S/C35H31N4O.HI/c1-35(2,3)24-18-19-36-34(20-24)39-30-13-6-5-12-28(30)29-17-16-27(22-33(29)39)40-26-11-9-10-25(21-26)38-23-37(4)31-14-7-8-15-32(31)38;/h5-23H,1-4H3;1H/q+1;/p-1/i4D3;
InChIKeyDFOOXZCGINSDFG-NXIGQQGZSA-M
MW653.58 g/mol
LogP5.04
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide (PubChem CID 137364561) has the molecular formula C35H31IN4O and a molecular weight of 653.58 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
PubChem CID137364561
Molecular FormulaC35H31IN4O
Molecular Weight653.58 g/mol
Exact Mass653.17
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
SMILES[2H]C([2H])([2H])[n+]1cn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.[I-]
InChIInChI=1S/C35H31N4O.HI/c1-35(2,3)24-18-19-36-34(20-24)39-30-13-6-5-12-28(30)29-17-16-27(22-33(29)39)40-26-11-9-10-25(21-26)38-23-37(4)31-14-7-8-15-32(31)38;/h5-23H,1-4H3;1H/q+1;/p-1/i4D3;
InChIKeyDFOOXZCGINSDFG-NXIGQQGZSA-M
XLogP5.04
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
CID 168848594
6-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006794
[2-[2-[3-(3-methylbenzimidazol-3-ium-1-yl)phenoxy]carbazol-9-yl]-4-pyridinyl]-triphenylsilane
CID 174134425
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxyimidazol-3-ium-1-yl)phenoxy]carbazole;platinum(2+)
CID 175822532
9-(4-tert-butyl-2-pyridinyl)-2-(3-imidazo[1,2-a]imidazol-7-ylphenoxy)carbazole
CID 169289244
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-phenoxy-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 166052961
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole
CID 166006657
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide (CID 137364561) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide is [2H]C([2H])([2H])[n+]1cn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.[I-].
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide?
The InChIKey is DFOOXZCGINSDFG-NXIGQQGZSA-M. The full InChI is InChI=1S/C35H31N4O.HI/c1-35(2,3)24-18-19-36-34(20-24)39-30-13-6-5-12-28(30)29-17-16-27(22-33(29)39)40-26-11-9-10-25(21-26)38-23-37(4)31-14-7-8-15-32(31)38;/h5-23H,1-4H3;1H/q+1;/p-1/i4D3;.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide has a molecular weight of 653.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide is sourced from PubChem (CID 137364561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).