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

C58H51N6O+ — CID 166006794

IUPAC6-[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
SMILES[2H]C([2H])([2H])n1c2ccccc2c2cc3c4ccccc4n(C([2H])([2H])[2H])c3c(-[n+]3cn(-c4cccc(Oc5ccc6c7cc(C(C)(C)C)ccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c21
InChIInChI=1S/C58H51N6O/c1-57(2,3)36-24-27-49-44(30-36)43-26-25-40(33-52(43)64(49)53-31-37(28-29-59-53)58(4,5)6)65-39-17-15-16-38(32-39)62-35-63(51-23-14-13-22-50(51)62)56-54-45(41-18-9-11-20-47(41)60(54)7)34-46-42-19-10-12-21-48(42)61(8)55(46)56/h9-35H,1-8H3/q+1/i7D3,8D3
InChIKeyZWDZLLFTXIFFQY-FDSUUMENSA-N
MW854.12 g/mol
LogP14.08
Rot. Bonds7

About 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

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 (PubChem CID 166006794) has the molecular formula C58H51N6O+ and a molecular weight of 854.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID166006794
Molecular FormulaC58H51N6O+
Molecular Weight854.12 g/mol
Exact Mass853.45
IUPAC Name6-[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
SMILES[2H]C([2H])([2H])n1c2ccccc2c2cc3c4ccccc4n(C([2H])([2H])[2H])c3c(-[n+]3cn(-c4cccc(Oc5ccc6c7cc(C(C)(C)C)ccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c21
InChIInChI=1S/C58H51N6O/c1-57(2,3)36-24-27-49-44(30-36)43-26-25-40(33-52(43)64(49)53-31-37(28-29-59-53)58(4,5)6)65-39-17-15-16-38(32-39)62-35-63(51-23-14-13-22-50(51)62)56-54-45(41-18-9-11-20-47(41)60(54)7)34-46-42-19-10-12-21-48(42)61(8)55(46)56/h9-35H,1-8H3/q+1/i7D3,8D3
InChIKeyZWDZLLFTXIFFQY-FDSUUMENSA-N
XLogP14.08
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.12
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364
2,10-ditert-butyl-6-[3-[3-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006607
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]benzimidazol-3-ium-1-yl]phenoxy]carbazole
CID 177303275
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171609341
9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole
CID 166562730
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-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
CID 138559328
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
CID 138559336
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176781783
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
CID 168848594

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])n1c2ccccc2c2cc3c4ccccc4n(C([2H])([2H])[2H])c3c(-[n+]3cn(-c4cccc(Oc5ccc6c7cc(C(C)(C)C)ccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc43)c21.
What is the InChIKey of 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?
The InChIKey is ZWDZLLFTXIFFQY-FDSUUMENSA-N. The full InChI is InChI=1S/C58H51N6O/c1-57(2,3)36-24-27-49-44(30-36)43-26-25-40(33-52(43)64(49)53-31-37(28-29-59-53)58(4,5)6)65-39-17-15-16-38(32-39)62-35-63(51-23-14-13-22-50(51)62)56-54-45(41-18-9-11-20-47(41)60(54)7)34-46-42-19-10-12-21-48(42)61(8)55(46)56/h9-35H,1-8H3/q+1/i7D3,8D3.
What are the key properties of 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?
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 has a molecular weight of 854.12 g/mol, XLogP of 14.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166006794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).