2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C46H35N5O — CID 148690456

IUPAC2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5cnc6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc32)c1
InChIInChI=1S/C46H35N5O/c1-46(2,3)30-22-23-47-45(24-30)51-42-18-10-6-14-37(42)38-21-20-33(28-44(38)51)52-34-26-31(49-29-48-39-15-7-11-19-43(39)49)25-32(27-34)50-40-16-8-4-12-35(40)36-13-5-9-17-41(36)50/h4-29H,1-3H3
InChIKeyNTJHWIQERMOFLI-UHFFFAOYSA-N
MW673.82 g/mol
LogP11.70
Rot. Bonds5

About 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 148690456) has the molecular formula C46H35N5O and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID148690456
Molecular FormulaC46H35N5O
Molecular Weight673.82 g/mol
Exact Mass673.28
IUPAC Name2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5cnc6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc32)c1
InChIInChI=1S/C46H35N5O/c1-46(2,3)30-22-23-47-45(24-30)51-42-18-10-6-14-37(42)38-21-20-33(28-44(38)51)52-34-26-31(49-29-48-39-15-7-11-19-43(39)49)25-32(27-34)50-40-16-8-4-12-35(40)36-13-5-9-17-41(36)50/h4-29H,1-3H3
InChIKeyNTJHWIQERMOFLI-UHFFFAOYSA-N
XLogP11.70
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;1-(3-bromophenyl)benzimidazole;9-(4-tert-butyl-2-pyridinyl)carbazol-2-ol;methane
CID 160810731
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
CID 171769181
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-carbazol-9-yl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155622877
2-[3-tert-butyl-5-(3-methyl-2H-triazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 140788878
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-(3-phenyl-1,2,4-triazol-4-yl)phenoxy]carbazole
CID 170654633
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)carbazole
CID 141429222
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641
3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 148690456) is 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5cnc6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc32)c1.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is NTJHWIQERMOFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5O/c1-46(2,3)30-22-23-47-45(24-30)51-42-18-10-6-14-37(42)38-21-20-33(28-44(38)51)52-34-26-31(49-29-48-39-15-7-11-19-43(39)49)25-32(27-34)50-40-16-8-4-12-35(40)36-13-5-9-17-41(36)50/h4-29H,1-3H3.
What are the key properties of 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 673.82 g/mol, XLogP of 11.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 148690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).