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

C54H44N4O — CID 176797855

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-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(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C([2H])([2H])C)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C54H44N4O/c1-5-37-31-41(34-43(32-37)59-42-27-28-47-46-21-12-13-24-48(46)58(51(47)35-42)52-33-40(29-30-55-52)54(2,3)4)56-36-57(50-26-15-14-25-49(50)56)53-44(38-17-8-6-9-18-38)22-16-23-45(53)39-19-10-7-11-20-39/h6-35H,5H2,1-4H3/i5D2,6D,7D,8D,9D,10D,11D,17D,18D,19D,20D
InChIKeyRJNGQVRVIKSPGB-NBOSIXRBSA-N
MW777.05 g/mol
LogP13.19
Rot. Bonds8

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176797855) has the molecular formula C54H44N4O and a molecular weight of 777.05 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID176797855
Molecular FormulaC54H44N4O
Molecular Weight777.05 g/mol
Exact Mass776.43
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-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(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C([2H])([2H])C)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C54H44N4O/c1-5-37-31-41(34-43(32-37)59-42-27-28-47-46-21-12-13-24-48(46)58(51(47)35-42)52-33-40(29-30-55-52)54(2,3)4)56-36-57(50-26-15-14-25-49(50)56)53-44(38-17-8-6-9-18-38)22-16-23-45(53)39-19-10-7-11-20-39/h6-35H,5H2,1-4H3/i5D2,6D,7D,8D,9D,10D,11D,17D,18D,19D,20D
InChIKeyRJNGQVRVIKSPGB-NBOSIXRBSA-N
XLogP13.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.05
LogP ≤ 513.19
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-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797977
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-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171609564
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
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
[7-[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)carbazol-3-yl]-triethylsilane
CID 157449057
9-(4-tert-butyl-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]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171610391
2-[3-[3-[4-tert-butyl-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-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171428278
9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171427040
CID 164733886
CID 164733886
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-[3-(2,2,4,6,6-pentamethylheptan-4-yl)phenyl]carbazole
CID 167379270
2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-tert-butyl-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609523
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176797855) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-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(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C([2H])([2H])C)c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is RJNGQVRVIKSPGB-NBOSIXRBSA-N. The full InChI is InChI=1S/C54H44N4O/c1-5-37-31-41(34-43(32-37)59-42-27-28-47-46-21-12-13-24-48(46)58(51(47)35-42)52-33-40(29-30-55-52)54(2,3)4)56-36-57(50-26-15-14-25-49(50)56)53-44(38-17-8-6-9-18-38)22-16-23-45(53)39-19-10-7-11-20-39/h6-35H,5H2,1-4H3/i5D2,6D,7D,8D,9D,10D,11D,17D,18D,19D,20D.
What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 777.05 g/mol, XLogP of 13.19, 8 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]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176797855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).