2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

C51H60N4O — CID 153443323

IUPAC2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
SMILESCCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C51H60N4O/c1-14-15-18-35-23-24-52-46(27-35)54-44-20-17-16-19-40(44)41-22-21-38(31-45(41)54)56-39-29-36(49(5,6)7)28-37(30-39)55-34(4)47(33(3)53-55)48-42(50(8,9)10)25-32(2)26-43(48)51(11,12)13/h16-17,19-31H,14-15,18H2,1-13H3
InChIKeyYTHOONLIOAGFOL-UHFFFAOYSA-N
MW745.07 g/mol
LogP13.98
Rot. Bonds8

About 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole (PubChem CID 153443323) has the molecular formula C51H60N4O and a molecular weight of 745.07 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
PubChem CID153443323
Molecular FormulaC51H60N4O
Molecular Weight745.07 g/mol
Exact Mass744.48
IUPAC Name2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
SMILESCCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C51H60N4O/c1-14-15-18-35-23-24-52-46(27-35)54-44-20-17-16-19-40(44)41-22-21-38(31-45(41)54)56-39-29-36(49(5,6)7)28-37(30-39)55-34(4)47(33(3)53-55)48-42(50(8,9)10)25-32(2)26-43(48)51(11,12)13/h16-17,19-31H,14-15,18H2,1-13H3
InChIKeyYTHOONLIOAGFOL-UHFFFAOYSA-N
XLogP13.98
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.07
LogP ≤ 513.98
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-propyl-2-pyridinyl)carbazole
CID 153417483
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-tert-butyl-5-[5-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416161
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153416075
2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417022
2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4R,6R)-4-methyl-2,6-di(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153417756
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-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-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
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C(C)(C)C)cc(C)cc6C(C)(C)C)c5C)cc(C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?
The InChIKey is YTHOONLIOAGFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N4O/c1-14-15-18-35-23-24-52-46(27-35)54-44-20-17-16-19-40(44)41-22-21-38(31-45(41)54)56-39-29-36(49(5,6)7)28-37(30-39)55-34(4)47(33(3)53-55)48-42(50(8,9)10)25-32(2)26-43(48)51(11,12)13/h16-17,19-31H,14-15,18H2,1-13H3.
What are the key properties of 2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole has a molecular weight of 745.07 g/mol, XLogP of 13.98, 8 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-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).