2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole

C56H54N4O — CID 163526433

IUPAC2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole
SMILES[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(C(C)(C)C)cc6C([2H])([2H])[2H])cn5)c4)cc32)c1
InChIInChI=1S/C56H54N4O/c1-35-25-43(55(5,6)7)26-36(2)53(35)41-23-24-57-52(30-41)60-50-22-19-40(39-15-12-11-13-16-39)29-49(50)48-21-20-47(32-51(48)60)61-46-18-14-17-45(31-46)59-34-42(33-58-59)54-37(3)27-44(28-38(54)4)56(8,9)10/h11-34H,1-10H3/i1D3,3D3
InChIKeyOQEIKLBQJYCSJR-WTJPRRJNSA-N
MW805.11 g/mol
LogP14.99
Rot. Bonds9

About 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole

2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole (PubChem CID 163526433) has the molecular formula C56H54N4O and a molecular weight of 805.11 g/mol. Its IUPAC name is 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole.

Molecular Properties

Compound Name2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole
PubChem CID163526433
Molecular FormulaC56H54N4O
Molecular Weight805.11 g/mol
Exact Mass804.47
IUPAC Name2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole
SMILES[2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(C(C)(C)C)cc6C([2H])([2H])[2H])cn5)c4)cc32)c1
InChIInChI=1S/C56H54N4O/c1-35-25-43(55(5,6)7)26-36(2)53(35)41-23-24-57-52(30-41)60-50-22-19-40(39-15-12-11-13-16-39)29-49(50)48-21-20-47(32-51(48)60)61-46-18-14-17-45(31-46)59-34-42(33-58-59)54-37(3)27-44(28-38(54)4)56(8,9)10/h11-34H,1-10H3/i1D3,3D3
InChIKeyOQEIKLBQJYCSJR-WTJPRRJNSA-N
XLogP14.99
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.11
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 163602316
9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 163604613
2-[3-[4-tert-butyl-2,6-bis(trideuteriomethyl)phenyl]-5-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 163419323
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413715
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413685
2-tert-butyl-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-7-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 163754768
2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414490
2-[3-[4-[2,6-dimethyl-4-(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413881
2-[3-[4-(4-ethoxy-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153413959
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901
9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414962
2-[3-[4-(2,6-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole?
The IUPAC name of 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole (CID 163526433) is 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole.
What is the SMILES notation for 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole?
The canonical SMILES for 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole is [2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(-n5cc(-c6c(C)cc(C(C)(C)C)cc6C([2H])([2H])[2H])cn5)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole?
The InChIKey is OQEIKLBQJYCSJR-WTJPRRJNSA-N. The full InChI is InChI=1S/C56H54N4O/c1-35-25-43(55(5,6)7)26-36(2)53(35)41-23-24-57-52(30-41)60-50-22-19-40(39-15-12-11-13-16-39)29-49(50)48-21-20-47(32-51(48)60)61-46-18-14-17-45(31-46)59-34-42(33-58-59)54-37(3)27-44(28-38(54)4)56(8,9)10/h11-34H,1-10H3/i1D3,3D3.
What are the key properties of 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole?
2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole has a molecular weight of 805.11 g/mol, XLogP of 14.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole is sourced from PubChem (CID 163526433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).