2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole

C56H52N4O — CID 162696304

IUPAC2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCC(C)(C)c1ccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C7(c8ccccc8)C8CC9CC(C8)CC7C9)ccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C56H52N4O/c1-55(2,3)39-20-22-44(23-21-39)58-36-59(52-19-10-9-18-51(52)58)45-14-11-15-46(34-45)61-47-24-25-49-48-16-7-8-17-50(48)60(53(49)35-47)54-33-41(26-27-57-54)56(40-12-5-4-6-13-40)42-29-37-28-38(31-42)32-43(56)30-37/h4-27,33-35,37-38,42-43H,28-32,36H2,1-3H3
InChIKeyHSWSETIXWYAMRZ-UHFFFAOYSA-N
MW797.06 g/mol
LogP14.26
Rot. Bonds7

About 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole

2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (PubChem CID 162696304) has the molecular formula C56H52N4O and a molecular weight of 797.06 g/mol. Its IUPAC name is 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
PubChem CID162696304
Molecular FormulaC56H52N4O
Molecular Weight797.06 g/mol
Exact Mass796.41
IUPAC Name2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCC(C)(C)c1ccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C7(c8ccccc8)C8CC9CC(C8)CC7C9)ccn6)c5c4)c3)c3ccccc32)cc1
InChIInChI=1S/C56H52N4O/c1-55(2,3)39-20-22-44(23-21-39)58-36-59(52-19-10-9-18-51(52)58)45-14-11-15-46(34-45)61-47-24-25-49-48-16-7-8-17-50(48)60(53(49)35-47)54-33-41(26-27-57-54)56(40-12-5-4-6-13-40)42-29-37-28-38(31-42)32-43(56)30-37/h4-27,33-35,37-38,42-43H,28-32,36H2,1-3H3
InChIKeyHSWSETIXWYAMRZ-UHFFFAOYSA-N
XLogP14.26
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole
CID 162696222
2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162704363
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696377
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
N-phenyl-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-1-yl)phenyl]carbazol-2-amine
CID 162696235
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-phenylphenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162696349
2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159539174
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-3-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176783428
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-phenyl-2-pyridinyl)carbazole
CID 167401547

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (CID 162696304) is 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is CC(C)(C)c1ccc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C7(c8ccccc8)C8CC9CC(C8)CC7C9)ccn6)c5c4)c3)c3ccccc32)cc1.
What is the InChIKey of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The InChIKey is HSWSETIXWYAMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4O/c1-55(2,3)39-20-22-44(23-21-39)58-36-59(52-19-10-9-18-51(52)58)45-14-11-15-46(34-45)61-47-24-25-49-48-16-7-8-17-50(48)60(53(49)35-47)54-33-41(26-27-57-54)56(40-12-5-4-6-13-40)42-29-37-28-38(31-42)32-43(56)30-37/h4-27,33-35,37-38,42-43H,28-32,36H2,1-3H3.
What are the key properties of 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole has a molecular weight of 797.06 g/mol, XLogP of 14.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162696304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).