9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

C57H50N4O — CID 176821463

IUPAC9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(-c6ccccc6)cccc5-c5ccc6c(c5)C([2H])([2H])C([2H])([2H])C([2H])([2H])C6([2H])[2H])c5ccccc54)ccc3C)cc1n2-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C57H50N4O/c1-38-25-28-44(35-54(38)62-45-29-30-49-48-19-10-11-22-50(48)61(53(49)36-45)55-34-43(31-32-58-55)57(2,3)4)59-37-60(52-24-13-12-23-51(52)59)56-46(40-16-6-5-7-17-40)20-14-21-47(56)42-27-26-39-15-8-9-18-41(39)33-42/h5-7,10-14,16-17,19-36H,8-9,15,18,37H2,1-4H3/i8D2,9D2,10D,11D,15D2,18D2,19D,22D
InChIKeyUSIVSZNFNZQQJD-DQUOEZOQSA-N
MW819.13 g/mol
LogP15.04
Rot. Bonds7

About 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 176821463) has the molecular formula C57H50N4O and a molecular weight of 819.13 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
PubChem CID176821463
Molecular FormulaC57H50N4O
Molecular Weight819.13 g/mol
Exact Mass818.47
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(-c6ccccc6)cccc5-c5ccc6c(c5)C([2H])([2H])C([2H])([2H])C([2H])([2H])C6([2H])[2H])c5ccccc54)ccc3C)cc1n2-c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C57H50N4O/c1-38-25-28-44(35-54(38)62-45-29-30-49-48-19-10-11-22-50(48)61(53(49)36-45)55-34-43(31-32-58-55)57(2,3)4)59-37-60(52-24-13-12-23-51(52)59)56-46(40-16-6-5-7-17-40)20-14-21-47(56)42-27-26-39-15-8-9-18-41(39)33-42/h5-7,10-14,16-17,19-36H,8-9,15,18,37H2,1-4H3/i8D2,9D2,10D,11D,15D2,18D2,19D,22D
InChIKeyUSIVSZNFNZQQJD-DQUOEZOQSA-N
XLogP15.04
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.13
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749880
9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-tert-butyl-2-(2,3,4,6-tetradeuterio-5-phenylphenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuteriocarbazole
CID 177276202
6-tert-butyl-2-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 170780290
7-[3-[3-[4-tert-butyl-2-[2-deuterio-4-(3,5-ditert-butylphenyl)phenyl]-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 177276503
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
CID 172531195
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
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
7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 177276295
2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170780556
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 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 176821463) is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(-c6ccccc6)cccc5-c5ccc6c(c5)C([2H])([2H])C([2H])([2H])C([2H])([2H])C6([2H])[2H])c5ccccc54)ccc3C)cc1n2-c1cc(C(C)(C)C)ccn1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?
The InChIKey is USIVSZNFNZQQJD-DQUOEZOQSA-N. The full InChI is InChI=1S/C57H50N4O/c1-38-25-28-44(35-54(38)62-45-29-30-49-48-19-10-11-22-50(48)61(53(49)36-45)55-34-43(31-32-58-55)57(2,3)4)59-37-60(52-24-13-12-23-51(52)59)56-46(40-16-6-5-7-17-40)20-14-21-47(56)42-27-26-39-15-8-9-18-41(39)33-42/h5-7,10-14,16-17,19-36H,8-9,15,18,37H2,1-4H3/i8D2,9D2,10D,11D,15D2,18D2,19D,22D.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 819.13 g/mol, XLogP of 15.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[2-methyl-5-[3-[2-(5,5,6,6,7,7,8,8-octadeuterionaphthalen-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 176821463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).