9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole

C46H37N6O+ — CID 168848594

IUPAC9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
SMILESC[n+]1cn(-c2ccnc(Oc3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C46H37N6O/c1-46(2,3)30-21-23-47-44(25-30)52-40-20-17-32(51-38-13-7-5-11-34(38)35-12-6-8-14-39(35)51)26-37(40)36-19-18-33(28-43(36)52)53-45-27-31(22-24-48-45)50-29-49(4)41-15-9-10-16-42(41)50/h5-29H,1-4H3/q+1
InChIKeyJAXSDNBBJYDHHT-UHFFFAOYSA-N
MW689.84 g/mol
LogP10.53
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole (PubChem CID 168848594) has the molecular formula C46H37N6O+ and a molecular weight of 689.84 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
PubChem CID168848594
Molecular FormulaC46H37N6O+
Molecular Weight689.84 g/mol
Exact Mass689.30
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
SMILESC[n+]1cn(-c2ccnc(Oc3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C46H37N6O/c1-46(2,3)30-21-23-47-44(25-30)52-40-20-17-32(51-38-13-7-5-11-34(38)35-12-6-8-14-39(35)51)26-37(40)36-19-18-33(28-43(36)52)53-45-27-31(22-24-48-45)50-29-49(4)41-15-9-10-16-42(41)50/h5-29H,1-4H3/q+1
InChIKeyJAXSDNBBJYDHHT-UHFFFAOYSA-N
XLogP10.53
TPSA53.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
[2-[2-[3-(3-methylbenzimidazol-3-ium-1-yl)phenoxy]carbazol-9-yl]-4-pyridinyl]-triphenylsilane
CID 174134425
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxyimidazol-3-ium-1-yl)phenoxy]carbazole;platinum(2+)
CID 175822532
2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 148690456
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364
12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene
CID 167351829
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176775981
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole (CID 168848594) is 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole is C[n+]1cn(-c2ccnc(Oc3ccc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole?
The InChIKey is JAXSDNBBJYDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N6O/c1-46(2,3)30-21-23-47-44(25-30)52-40-20-17-32(51-38-13-7-5-11-34(38)35-12-6-8-14-39(35)51)26-37(40)36-19-18-33(28-43(36)52)53-45-27-31(22-24-48-45)50-29-49(4)41-15-9-10-16-42(41)50/h5-29H,1-4H3/q+1.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole has a molecular weight of 689.84 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole is sourced from PubChem (CID 168848594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).