2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C45H48N4O — CID 153417219

IUPAC2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1C(C)C
InChIInChI=1S/C45H48N4O/c1-27(2)32-20-21-46-41(22-32)48-39-17-12-11-16-37(39)38-19-18-35(26-40(38)48)50-36-24-33(45(8,9)10)23-34(25-36)49-44(28(3)4)43(31(7)47-49)42-29(5)14-13-15-30(42)6/h11-28H,1-10H3
InChIKeyCOESEMWMXWIMMY-UHFFFAOYSA-N
MW660.91 g/mol
LogP12.29
Rot. Bonds7

About 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153417219) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID153417219
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1C(C)C
InChIInChI=1S/C45H48N4O/c1-27(2)32-20-21-46-41(22-32)48-39-17-12-11-16-37(39)38-19-18-35(26-40(38)48)50-36-24-33(45(8,9)10)23-34(25-36)49-44(28(3)4)43(31(7)47-49)42-29(5)14-13-15-30(42)6/h11-28H,1-10H3
InChIKeyCOESEMWMXWIMMY-UHFFFAOYSA-N
XLogP12.29
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153418028
2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416954
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417361
2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417862
2-[3-tert-butyl-5-[3-methyl-5-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443639
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416798
2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153415433
2-[3-tert-butyl-5-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 153441828
2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153443575
2-[3-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-propan-2-yl-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153441634
2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417998
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153418095

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153417219) is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1C(C)C.
What is the InChIKey of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is COESEMWMXWIMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-27(2)32-20-21-46-41(22-32)48-39-17-12-11-16-37(39)38-19-18-35(26-40(38)48)50-36-24-33(45(8,9)10)23-34(25-36)49-44(28(3)4)43(31(7)47-49)42-29(5)14-13-15-30(42)6/h11-28H,1-10H3.
What are the key properties of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).