2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C62H66N4O — CID 158539887

IUPAC2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c(C(C)(C)C)c2)cc(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C62H66N4O/c1-58(2,3)44-30-31-63-57(37-44)66-54-27-21-20-26-52(54)53-29-28-50(39-55(53)66)67-51-36-47(62(12,13)43-24-18-15-19-25-43)35-49(38-51)65-41-64(40-56(65)60(7,8)9)48-33-45(59(4,5)6)32-46(34-48)61(10,11)42-22-16-14-17-23-42/h14-40H,1-13H3
InChIKeyKLNFAEBEIARNME-UHFFFAOYSA-N
MW883.24 g/mol
LogP15.38
Rot. Bonds9

About 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 158539887) has the molecular formula C62H66N4O and a molecular weight of 883.24 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID158539887
Molecular FormulaC62H66N4O
Molecular Weight883.24 g/mol
Exact Mass882.52
IUPAC Name2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c(C(C)(C)C)c2)cc(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C62H66N4O/c1-58(2,3)44-30-31-63-57(37-44)66-54-27-21-20-26-52(54)53-29-28-50(39-55(53)66)67-51-36-47(62(12,13)43-24-18-15-19-25-43)35-49(38-51)65-41-64(40-56(65)60(7,8)9)48-33-45(59(4,5)6)32-46(34-48)61(10,11)42-22-16-14-17-23-42/h14-40H,1-13H3
InChIKeyKLNFAEBEIARNME-UHFFFAOYSA-N
XLogP15.38
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.24
LogP ≤ 515.38
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'}

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Related Compounds

2-[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
CID 159292821
2-[3-[3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-5-phenyl-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 158421665
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-5-tert-butyl-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 160993096
6-tert-butyl-2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 162088252
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-5-tert-butyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
CID 158107061
2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159219601
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-4,5-bis(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 162195106
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-5-tert-butyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-4-(2-phenylpropan-2-yl)carbazole
CID 158107062
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 158421666
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
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
CID 161071999
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-7-(2-phenylpropan-2-yl)carbazole
CID 161072000

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 158539887) is 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)c4ccccc4)c3)c(C(C)(C)C)c2)cc(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is KLNFAEBEIARNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N4O/c1-58(2,3)44-30-31-63-57(37-44)66-54-27-21-20-26-52(54)53-29-28-50(39-55(53)66)67-51-36-47(62(12,13)43-24-18-15-19-25-43)35-49(38-51)65-41-64(40-56(65)60(7,8)9)48-33-45(59(4,5)6)32-46(34-48)61(10,11)42-22-16-14-17-23-42/h14-40H,1-13H3.
What are the key properties of 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 883.24 g/mol, XLogP of 15.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-tert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 158539887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).