2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole

C56H42N4O — CID 171721554

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ncc(C([2H])([2H])[2H])c(-c7ccccc7)c6C([2H])([2H])[2H])c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C56H42N4O/c1-38-36-57-56(39(2)54(38)42-22-10-5-11-23-42)60-50-29-13-12-26-48(50)49-33-32-45(35-53(49)60)61-44-25-16-24-43(34-44)58-37-59(52-31-15-14-30-51(52)58)55-46(40-18-6-3-7-19-40)27-17-28-47(55)41-20-8-4-9-21-41/h3-36H,37H2,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyMNOQKRMERGPVFU-HNLRQOKXSA-N
MW803.08 g/mol
LogP14.84
Rot. Bonds10

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole (PubChem CID 171721554) has the molecular formula C56H42N4O and a molecular weight of 803.08 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole
PubChem CID171721554
Molecular FormulaC56H42N4O
Molecular Weight803.08 g/mol
Exact Mass802.44
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ncc(C([2H])([2H])[2H])c(-c7ccccc7)c6C([2H])([2H])[2H])c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C56H42N4O/c1-38-36-57-56(39(2)54(38)42-22-10-5-11-23-42)60-50-29-13-12-26-48(50)49-33-32-45(35-53(49)60)61-44-25-16-24-43(34-44)58-37-59(52-31-15-14-30-51(52)58)55-46(40-18-6-3-7-19-40)27-17-28-47(55)41-20-8-4-9-21-41/h3-36H,37H2,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D
InChIKeyMNOQKRMERGPVFU-HNLRQOKXSA-N
XLogP14.84
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole with MolForge

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Related Compounds

2-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[3-[9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]aniline
CID 171474756
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780590
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenyl-2-pyridinyl]carbazole
CID 177115644
9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780350
9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 170671606
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
CID 158273463
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-[3,5-di(propan-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]carbazole
CID 170671555
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-10-(4-tert-butyl-2-pyridinyl)-5-phenylindolo[3,2-b]indole
CID 169031374
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenoxy]-2-pyridinyl]carbazole
CID 170671651
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169024845
9-[5-[2,6-di(carbazol-9-yl)phenyl]-4-methyl-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169288868
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole
CID 170671587

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole (CID 171721554) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6ncc(C([2H])([2H])[2H])c(-c7ccccc7)c6C([2H])([2H])[2H])c5c4)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-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole?
The InChIKey is MNOQKRMERGPVFU-HNLRQOKXSA-N. The full InChI is InChI=1S/C56H42N4O/c1-38-36-57-56(39(2)54(38)42-22-10-5-11-23-42)60-50-29-13-12-26-48(50)49-33-32-45(35-53(49)60)61-44-25-16-24-43(34-44)58-37-59(52-31-15-14-30-51(52)58)55-46(40-18-6-3-7-19-40)27-17-28-47(55)41-20-8-4-9-21-41/h3-36H,37H2,1-2H3/i1D3,2D3,3D,4D,6D,7D,8D,9D,18D,19D,20D,21D.
What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole?
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole has a molecular weight of 803.08 g/mol, XLogP of 14.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-1-yl]phenoxy]-9-[4-phenyl-3,5-bis(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171721554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).