2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C56H52N4O — CID 171731733

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3c2C(C)(C)CCC3(C)C)c([2H])c1[2H]
InChIInChI=1S/C56H52N4O/c1-54(2,3)40-30-33-57-50(34-40)60-48-27-15-14-24-46(48)47-29-28-43(36-49(47)60)61-42-23-16-22-41(35-42)58-37-59(53-52(58)55(4,5)31-32-56(53,6)7)51-44(38-18-10-8-11-19-38)25-17-26-45(51)39-20-12-9-13-21-39/h8-30,33-36H,31-32H2,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D
InChIKeyBLLJWZHEXYLONG-VISRJPLOSA-N
MW807.12 g/mol
LogP13.82
Rot. Bonds7

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171731733) has the molecular formula C56H52N4O and a molecular weight of 807.12 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID171731733
Molecular FormulaC56H52N4O
Molecular Weight807.12 g/mol
Exact Mass806.48
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3c2C(C)(C)CCC3(C)C)c([2H])c1[2H]
InChIInChI=1S/C56H52N4O/c1-54(2,3)40-30-33-57-50(34-40)60-48-27-15-14-24-46(48)47-29-28-43(36-49(47)60)61-42-23-16-22-41(35-42)58-37-59(53-52(58)55(4,5)31-32-56(53,6)7)51-44(38-18-10-8-11-19-38)25-17-26-45(51)39-20-12-9-13-21-39/h8-30,33-36H,31-32H2,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D
InChIKeyBLLJWZHEXYLONG-VISRJPLOSA-N
XLogP13.82
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.12
LogP ≤ 513.82
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]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

CID 164733886
CID 164733886
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596531
CID 171046870
CID 171046870
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
CID 171048224
CID 171048224
CID 171046778
CID 171046778
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
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 165161552
CID 171046642
CID 171046642
CID 171731765
CID 171731765
CID 171046722
CID 171046722
5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzimidazolo[1,2-a]benzimidazole
CID 165161473

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171731733) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]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(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3c2C(C)(C)CCC3(C)C)c([2H])c1[2H].
What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is BLLJWZHEXYLONG-VISRJPLOSA-N. The full InChI is InChI=1S/C56H52N4O/c1-54(2,3)40-30-33-57-50(34-40)60-48-27-15-14-24-46(48)47-29-28-43(36-49(47)60)61-42-23-16-22-41(35-42)58-37-59(53-52(58)55(4,5)31-32-56(53,6)7)51-44(38-18-10-8-11-19-38)25-17-26-45(51)39-20-12-9-13-21-39/h8-30,33-36H,31-32H2,1-7H3/i8D,9D,10D,11D,12D,13D,18D,19D,20D,21D.
What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 807.12 g/mol, XLogP of 13.82, 7 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]-4,4,7,7-tetramethyl-5,6-dihydro-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171731733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).