2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C48H54N4O — CID 153443430

IUPAC2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2C)c1
InChIInChI=1S/C48H54N4O/c1-29-20-21-49-43(24-29)51-41-17-15-14-16-37(41)38-19-18-35(28-42(38)51)53-36-23-30(2)22-34(27-36)52-32(4)44(31(3)50-52)45-39(47(8,9)10)25-33(46(5,6)7)26-40(45)48(11,12)13/h14-28H,1-13H3
InChIKeyJOQWGDRZKWBBEZ-UHFFFAOYSA-N
MW702.99 g/mol
LogP12.95
Rot. Bonds5

About 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443430) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443430
Molecular FormulaC48H54N4O
Molecular Weight702.99 g/mol
Exact Mass702.43
IUPAC Name2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2C)c1
InChIInChI=1S/C48H54N4O/c1-29-20-21-49-43(24-29)51-41-17-15-14-16-37(41)38-19-18-35(28-42(38)51)53-36-23-30(2)22-34(27-36)52-32(4)44(31(3)50-52)45-39(47(8,9)10)25-33(46(5,6)7)26-40(45)48(11,12)13/h14-28H,1-13H3
InChIKeyJOQWGDRZKWBBEZ-UHFFFAOYSA-N
XLogP12.95
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443364
2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443254
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443569
2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443323
2-[3-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443616
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153443425
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-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
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-[4-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443501

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443430) is 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2C)c1.
What is the InChIKey of 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is JOQWGDRZKWBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-29-20-21-49-43(24-29)51-41-17-15-14-16-37(41)38-19-18-35(28-42(38)51)53-36-23-30(2)22-34(27-36)52-32(4)44(31(3)50-52)45-39(47(8,9)10)25-33(46(5,6)7)26-40(45)48(11,12)13/h14-28H,1-13H3.
What are the key properties of 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 702.99 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).