6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide

C58H54N4O2 — CID 164833967

IUPAC6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
SMILESCC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-c5coc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)[n+](C(C)(C)C)[c-]n56)c4)cc32)c1
InChIInChI=1S/C58H54N4O2/c1-56(2,3)41-26-29-49-48(33-41)47-28-27-44(35-50(47)62(49)52-34-42(30-31-59-52)57(4,5)6)64-43-23-16-22-40(32-43)51-36-63-55-54(61(37-60(51)55)58(7,8)9)53-45(38-18-12-10-13-19-38)24-17-25-46(53)39-20-14-11-15-21-39/h10-36H,1-9H3
InChIKeyNZWFHPZQDAYOCO-UHFFFAOYSA-N
MW839.10 g/mol
LogP14.92
Rot. Bonds7

About 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide

6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (PubChem CID 164833967) has the molecular formula C58H54N4O2 and a molecular weight of 839.10 g/mol. Its IUPAC name is 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.

Molecular Properties

Compound Name6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
PubChem CID164833967
Molecular FormulaC58H54N4O2
Molecular Weight839.10 g/mol
Exact Mass838.42
IUPAC Name6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
SMILESCC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-c5coc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)[n+](C(C)(C)C)[c-]n56)c4)cc32)c1
InChIInChI=1S/C58H54N4O2/c1-56(2,3)41-26-29-49-48(33-41)47-28-27-44(35-50(47)62(49)52-34-42(30-31-59-52)57(4,5)6)64-43-23-16-22-40(32-43)51-36-63-55-54(61(37-60(51)55)58(7,8)9)53-45(38-18-12-10-13-19-38)24-17-25-46(53)39-20-14-11-15-21-39/h10-36H,1-9H3
InChIKeyNZWFHPZQDAYOCO-UHFFFAOYSA-N
XLogP14.92
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833865
7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833987
CID 170654558
CID 170654558
3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-1,2,4-triazol-4-yl)phenoxy]carbazole
CID 170654633
6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 171610949
[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-phenylphenyl]-dimethyl-trimethylsilylsilane
CID 171057265
CID 164734024
CID 164734024
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2,6-diphenylphenyl)-5-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490664
(4R)-2-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-4,5,5-trimethyl-4-phenyl-1,3-oxazole
CID 170933459
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
CID 138559336

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?
The IUPAC name of 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (CID 164833967) is 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.
What is the SMILES notation for 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?
The canonical SMILES for 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cccc(-c5coc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)[n+](C(C)(C)C)[c-]n56)c4)cc32)c1.
What is the InChIKey of 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?
The InChIKey is NZWFHPZQDAYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4O2/c1-56(2,3)41-26-29-49-48(33-41)47-28-27-44(35-50(47)62(49)52-34-42(30-31-59-52)57(4,5)6)64-43-23-16-22-40(32-43)51-36-63-55-54(61(37-60(51)55)58(7,8)9)53-45(38-18-12-10-13-19-38)24-17-25-46(53)39-20-14-11-15-21-39/h10-36H,1-9H3.
What are the key properties of 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?
6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide has a molecular weight of 839.10 g/mol, XLogP of 14.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is sourced from PubChem (CID 164833967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).