6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C43H44N4O — CID 153442154

IUPAC6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(CC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C43H44N4O/c1-27(2)20-31-22-34(47-30(5)42(29(4)45-47)32-12-10-9-11-13-32)25-36(23-31)48-35-15-16-37-38-24-33(43(6,7)8)14-17-39(38)46(40(37)26-35)41-21-28(3)18-19-44-41/h9-19,21-27H,20H2,1-8H3
InChIKeyVAABZTXKZYUBBK-UHFFFAOYSA-N
MW632.85 g/mol
LogP11.24
Rot. Bonds7

About 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153442154) has the molecular formula C43H44N4O and a molecular weight of 632.85 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153442154
Molecular FormulaC43H44N4O
Molecular Weight632.85 g/mol
Exact Mass632.35
IUPAC Name6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(CC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C43H44N4O/c1-27(2)20-31-22-34(47-30(5)42(29(4)45-47)32-12-10-9-11-13-32)25-36(23-31)48-35-15-16-37-38-24-33(43(6,7)8)14-17-39(38)46(40(37)26-35)41-21-28(3)18-19-44-41/h9-19,21-27H,20H2,1-8H3
InChIKeyVAABZTXKZYUBBK-UHFFFAOYSA-N
XLogP11.24
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
CID 153441616
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441018
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153442154) is 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(Oc4cc(CC(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is VAABZTXKZYUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O/c1-27(2)20-31-22-34(47-30(5)42(29(4)45-47)32-12-10-9-11-13-32)25-36(23-31)48-35-15-16-37-38-24-33(43(6,7)8)14-17-39(38)46(40(37)26-35)41-21-28(3)18-19-44-41/h9-19,21-27H,20H2,1-8H3.
What are the key properties of 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 632.85 g/mol, XLogP of 11.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153442154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).