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

C59H48N4O — CID 168780590

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C59H48N4O/c1-40-35-57(60-38-52(40)43-29-31-44(32-30-43)59(2,3)4)63-53-26-12-11-23-50(53)51-34-33-47(37-56(51)63)64-46-22-15-21-45(36-46)61-39-62(55-28-14-13-27-54(55)61)58-48(41-17-7-5-8-18-41)24-16-25-49(58)42-19-9-6-10-20-42/h5-38H,39H2,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyKXQZITQJWITXQY-VZABBHSRSA-N
MW842.14 g/mol
LogP15.83
Rot. Bonds9

About 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

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 (PubChem CID 168780590) has the molecular formula C59H48N4O and a molecular weight of 842.14 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-[5-(4-tert-butylphenyl)-4-(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-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
PubChem CID168780590
Molecular FormulaC59H48N4O
Molecular Weight842.14 g/mol
Exact Mass841.46
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])([2H])[2H])c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C59H48N4O/c1-40-35-57(60-38-52(40)43-29-31-44(32-30-43)59(2,3)4)63-53-26-12-11-23-50(53)51-34-33-47(37-56(51)63)64-46-22-15-21-45(36-46)61-39-62(55-28-14-13-27-54(55)61)58-48(41-17-7-5-8-18-41)24-16-25-49(58)42-19-9-6-10-20-42/h5-38H,39H2,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,17D,18D,19D,20D
InChIKeyKXQZITQJWITXQY-VZABBHSRSA-N
XLogP15.83
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.14
LogP ≤ 515.83
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-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole with MolForge

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Related Compounds

9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780284
2-[3-[3-[2-[3-tert-butyl-2,4,6-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176756935
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-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 168780350
2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-[4-(4-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177082811
6-tert-butyl-2-[3-tert-butyl-5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 168780381
2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)-6-phenylcarbazole
CID 168780267
6-(4-tert-butylphenyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780708
2-[5-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780806
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177083037
9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170671561
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170671759

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-[5-(4-tert-butylphenyl)-4-(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-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole (CID 168780590) is 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.
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-[5-(4-tert-butylphenyl)-4-(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-[5-(4-tert-butylphenyl)-4-(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(-c6cc(C([2H])([2H])[2H])c(-c7ccc(C(C)(C)C)cc7)cn6)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-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?
The InChIKey is KXQZITQJWITXQY-VZABBHSRSA-N. The full InChI is InChI=1S/C59H48N4O/c1-40-35-57(60-38-52(40)43-29-31-44(32-30-43)59(2,3)4)63-53-26-12-11-23-50(53)51-34-33-47(37-56(51)63)64-46-22-15-21-45(36-46)61-39-62(55-28-14-13-27-54(55)61)58-48(41-17-7-5-8-18-41)24-16-25-49(58)42-19-9-6-10-20-42/h5-38H,39H2,1-4H3/i1D3,5D,6D,7D,8D,9D,10D,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-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole?
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 has a molecular weight of 842.14 g/mol, XLogP of 15.83, 9 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-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 168780590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).