2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole

C52H41N5O — CID 171609191

IUPAC2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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(-c3ccnc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C52H41N5O/c1-52(2,3)34-36-27-29-53-49(31-36)57-45-22-11-10-19-43(45)44-26-25-40(33-48(44)57)58-50-32-39(28-30-54-50)55-35-56(47-24-13-12-23-46(47)55)51-41(37-15-6-4-7-16-37)20-14-21-42(51)38-17-8-5-9-18-38/h4-33H,34H2,1-3H3/i4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,34D2
InChIKeyUPZOBNVJBMNEFW-KDYLUJCCSA-N
MW764.01 g/mol
LogP12.31
Rot. Bonds8

About 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole

2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (PubChem CID 171609191) has the molecular formula C52H41N5O and a molecular weight of 764.01 g/mol. Its IUPAC name is 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
PubChem CID171609191
Molecular FormulaC52H41N5O
Molecular Weight764.01 g/mol
Exact Mass763.41
IUPAC Name2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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(-c3ccnc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C52H41N5O/c1-52(2,3)34-36-27-29-53-49(31-36)57-45-22-11-10-19-43(45)44-26-25-40(33-48(44)57)58-50-32-39(28-30-54-50)55-35-56(47-24-13-12-23-46(47)55)51-41(37-15-6-4-7-16-37)20-14-21-42(51)38-17-8-5-9-18-38/h4-33H,34H2,1-3H3/i4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,34D2
InChIKeyUPZOBNVJBMNEFW-KDYLUJCCSA-N
XLogP12.31
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.01
LogP ≤ 512.31
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 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole with MolForge

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Related Compounds

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]-5-(1,1-dideuterio-2,2-dimethylpropyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609816
2-[[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-methyl-3-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609210
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-[[2-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-6-(1,1-dideuterio-2,2-dimethylpropyl)-4-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609224
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-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609998
7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]pyrido[3,2-b]indole
CID 171609931
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609254
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole (CID 171609191) is 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-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(-c3ccnc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?
The InChIKey is UPZOBNVJBMNEFW-KDYLUJCCSA-N. The full InChI is InChI=1S/C52H41N5O/c1-52(2,3)34-36-27-29-53-49(31-36)57-45-22-11-10-19-43(45)44-26-25-40(33-48(44)57)58-50-32-39(28-30-54-50)55-35-56(47-24-13-12-23-46(47)55)51-41(37-15-6-4-7-16-37)20-14-21-42(51)38-17-8-5-9-18-38/h4-33H,34H2,1-3H3/i4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,34D2.
What are the key properties of 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole?
2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole has a molecular weight of 764.01 g/mol, XLogP of 12.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]oxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).