2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H48N4O2 — CID 153443080

IUPAC2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1cc(C)c(-c2c(C(C)(C)C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)(C)C)c(C)c1C
InChIInChI=1S/C45H48N4O2/c1-27-21-22-46-39(23-27)48-36-18-13-12-17-34(36)35-20-19-33(26-37(35)48)51-32-16-14-15-31(25-32)49-43(45(8,9)10)41(42(47-49)44(5,6)7)40-28(2)24-38(50-11)29(3)30(40)4/h12-26H,1-11H3
InChIKeyQNSFOIXEHBYZSX-UHFFFAOYSA-N
MW676.91 g/mol
LogP11.66
Rot. Bonds6

About 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443080) has the molecular formula C45H48N4O2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443080
Molecular FormulaC45H48N4O2
Molecular Weight676.91 g/mol
Exact Mass676.38
IUPAC Name2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCOc1cc(C)c(-c2c(C(C)(C)C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)(C)C)c(C)c1C
InChIInChI=1S/C45H48N4O2/c1-27-21-22-46-39(23-27)48-36-18-13-12-17-34(36)35-20-19-33(26-37(35)48)51-32-16-14-15-31(25-32)49-43(45(8,9)10)41(42(47-49)44(5,6)7)40-28(2)24-38(50-11)29(3)30(40)4/h12-26H,1-11H3
InChIKeyQNSFOIXEHBYZSX-UHFFFAOYSA-N
XLogP11.66
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3,5-ditert-butyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417680
2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442729
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-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416964
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417537
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443212
2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethoxyphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153415944
2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416946
2-[3-[3,5-dipyrrolidin-1-yl-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416321
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415880
2-[3-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443080) is 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is COc1cc(C)c(-c2c(C(C)(C)C)nn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C)ccn6)c5c4)c3)c2C(C)(C)C)c(C)c1C.
What is the InChIKey of 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is QNSFOIXEHBYZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O2/c1-27-21-22-46-39(23-27)48-36-18-13-12-17-34(36)35-20-19-33(26-37(35)48)51-32-16-14-15-31(25-32)49-43(45(8,9)10)41(42(47-49)44(5,6)7)40-28(2)24-38(50-11)29(3)30(40)4/h12-26H,1-11H3.
What are the key properties of 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 676.91 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-ditert-butyl-4-(4-methoxy-2,3,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).