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

C42H42N4O — CID 153413715

IUPAC2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cccc(C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C42H42N4O/c1-27-12-11-13-28(2)40(27)29-25-44-45(26-29)32-20-31(42(6,7)8)21-34(23-32)47-33-16-17-36-35-14-9-10-15-37(35)46(38(36)24-33)39-22-30(18-19-43-39)41(3,4)5/h9-26H,1-8H3
InChIKeyCXLMAVQDCHZWFB-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.04
Rot. Bonds5

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

2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153413715) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID153413715
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCc1cccc(C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C42H42N4O/c1-27-12-11-13-28(2)40(27)29-25-44-45(26-29)32-20-31(42(6,7)8)21-34(23-32)47-33-16-17-36-35-14-9-10-15-37(35)46(38(36)24-33)39-22-30(18-19-43-39)41(3,4)5/h9-26H,1-8H3
InChIKeyCXLMAVQDCHZWFB-UHFFFAOYSA-N
XLogP11.04
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414962
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413685
9-(4-tert-butyl-2-pyridinyl)-2-[3-(2-methylpropyl)-5-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414964
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[4-methyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
CID 153413487
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413298
2-[3-butyl-5-[4-[4-methyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153414317
2-[3-[4-(2,6-ditert-butyl-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414490
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-ditert-butyl-3-(3-tert-butyl-5-phenylphenyl)-2H-imidazol-1-yl]-5-(2,6-dimethylphenyl)phenoxy]carbazole
CID 167381600
2-[3-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]pyrazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenylcarbazole
CID 163526433
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153413715) is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cccc(C)c1-c1cnn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is CXLMAVQDCHZWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-27-12-11-13-28(2)40(27)29-25-44-45(26-29)32-20-31(42(6,7)8)21-34(23-32)47-33-16-17-36-35-14-9-10-15-37(35)46(38(36)24-33)39-22-30(18-19-43-39)41(3,4)5/h9-26H,1-8H3.
What are the key properties of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.04, 5 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)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).