2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C45H48N4O — CID 153417998

IUPAC2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C)cccc6C)c5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-10-14-32-21-22-46-41(23-32)48-39-18-12-11-17-37(39)38-20-19-35(27-40(38)48)50-36-25-33(28(2)3)24-34(26-36)49-44(45(7,8)9)43(31(6)47-49)42-29(4)15-13-16-30(42)5/h11-13,15-28H,10,14H2,1-9H3
InChIKeyGIENXUVWZMCYHT-UHFFFAOYSA-N
MW660.91 g/mol
LogP12.12
Rot. Bonds8

About 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153417998) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
PubChem CID153417998
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
SMILESCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C)cccc6C)c5C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-10-14-32-21-22-46-41(23-32)48-39-18-12-11-17-37(39)38-20-19-35(27-40(38)48)50-36-25-33(28(2)3)24-34(26-36)49-44(45(7,8)9)43(31(6)47-49)42-29(4)15-13-16-30(42)5/h11-13,15-28H,10,14H2,1-9H3
InChIKeyGIENXUVWZMCYHT-UHFFFAOYSA-N
XLogP12.12
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153418095
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-methyl-5-(3-methylbutyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153415915
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-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153416407
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
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-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416798
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-[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-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417219

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153417998) is 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C)cccc6C)c5C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
The InChIKey is GIENXUVWZMCYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-10-14-32-21-22-46-41(23-32)48-39-18-12-11-17-37(39)38-20-19-35(27-40(38)48)50-36-25-33(28(2)3)24-34(26-36)49-44(45(7,8)9)43(31(6)47-49)42-29(4)15-13-16-30(42)5/h11-13,15-28H,10,14H2,1-9H3.
What are the key properties of 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole?
2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).