2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole

C58H52N4O — CID 171610439

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C([2H])(C)C(C)C)ccn6)c5c4)c3)c3cccc(C)c32)c([2H])c1[2H]
InChIInChI=1S/C58H52N4O/c1-38(2)40(4)43-31-32-59-55(33-43)62-52-30-27-44(58(5,6)7)34-51(52)50-29-28-47(36-54(50)62)63-46-23-15-22-45(35-46)60-37-61(56-39(3)17-14-26-53(56)60)57-48(41-18-10-8-11-19-41)24-16-25-49(57)42-20-12-9-13-21-42/h8-36,38,40H,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,40D
InChIKeyWBFFHINJAGUOGC-OBDSMCBBSA-N
MW832.15 g/mol
LogP14.69
Rot. Bonds9

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole (PubChem CID 171610439) has the molecular formula C58H52N4O and a molecular weight of 832.15 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole
PubChem CID171610439
Molecular FormulaC58H52N4O
Molecular Weight832.15 g/mol
Exact Mass831.48
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C([2H])(C)C(C)C)ccn6)c5c4)c3)c3cccc(C)c32)c([2H])c1[2H]
InChIInChI=1S/C58H52N4O/c1-38(2)40(4)43-31-32-59-55(33-43)62-52-30-27-44(58(5,6)7)34-51(52)50-29-28-47(36-54(50)62)63-46-23-15-22-45(35-46)60-37-61(56-39(3)17-14-26-53(56)60)57-48(41-18-10-8-11-19-41)24-16-25-49(57)42-20-12-9-13-21-42/h8-36,38,40H,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,40D
InChIKeyWBFFHINJAGUOGC-OBDSMCBBSA-N
XLogP14.69
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.15
LogP ≤ 514.69
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'}

Analyze 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]carbazole
CID 171610843
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-(4-pentan-3-yl-2-pyridinyl)carbazole
CID 171609850
CID 164733886
CID 164733886
7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole
CID 171609260
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
CID 171610122
CID 171046870
CID 171046870
CID 171046778
CID 171046778
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 155657269
6-carbazol-9-yl-9-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171610543
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(3,3-dimethylbutan-2-yl)-5-phenyl-2-pyridinyl]carbazole
CID 171610483
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,2-dimethylpropyl)carbazole
CID 171609115
2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-pentan-3-yl-2-pyridinyl)-6-phenylcarbazole
CID 171609361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole (CID 171610439) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C([2H])(C)C(C)C)ccn6)c5c4)c3)c3cccc(C)c32)c([2H])c1[2H].
What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?
The InChIKey is WBFFHINJAGUOGC-OBDSMCBBSA-N. The full InChI is InChI=1S/C58H52N4O/c1-38(2)40(4)43-31-32-59-55(33-43)62-52-30-27-44(58(5,6)7)34-51(52)50-29-28-47(36-54(50)62)63-46-23-15-22-45(35-46)60-37-61(56-39(3)17-14-26-53(56)60)57-48(41-18-10-8-11-19-41)24-16-25-49(57)42-20-12-9-13-21-42/h8-36,38,40H,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,40D.
What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 832.15 g/mol, XLogP of 14.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).