2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C46H50N4O — CID 153443364

IUPAC2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C(C)(C)C)cccc6C(C)(C)C)c5C)c4)cc32)c1
InChIInChI=1S/C46H50N4O/c1-28(2)32-24-33(50-31(5)43(30(4)48-50)44-38(45(6,7)8)16-14-17-39(44)46(9,10)11)26-35(25-32)51-34-19-20-37-36-15-12-13-18-40(36)49(41(37)27-34)42-23-29(3)21-22-47-42/h12-28H,1-11H3
InChIKeyYFBULXYRZQCXIT-UHFFFAOYSA-N
MW674.93 g/mol
LogP12.47
Rot. Bonds6

About 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443364) has the molecular formula C46H50N4O and a molecular weight of 674.93 g/mol. Its IUPAC name is 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443364
Molecular FormulaC46H50N4O
Molecular Weight674.93 g/mol
Exact Mass674.40
IUPAC Name2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C(C)(C)C)cccc6C(C)(C)C)c5C)c4)cc32)c1
InChIInChI=1S/C46H50N4O/c1-28(2)32-24-33(50-31(5)43(30(4)48-50)44-38(45(6,7)8)16-14-17-39(44)46(9,10)11)26-35(25-32)51-34-19-20-37-36-15-12-13-18-40(36)49(41(37)27-34)42-23-29(3)21-22-47-42/h12-28H,1-11H3
InChIKeyYFBULXYRZQCXIT-UHFFFAOYSA-N
XLogP12.47
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442930
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-[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-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443267
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153418095
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
1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769190
2-[3-[4-(2,6-dimethyl-4-propan-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417185
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-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443364) is 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C(C)(C)C)cccc6C(C)(C)C)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is YFBULXYRZQCXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O/c1-28(2)32-24-33(50-31(5)43(30(4)48-50)44-38(45(6,7)8)16-14-17-39(44)46(9,10)11)26-35(25-32)51-34-19-20-37-36-15-12-13-18-40(36)49(41(37)27-34)42-23-29(3)21-22-47-42/h12-28H,1-11H3.
What are the key properties of 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 674.93 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).