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

C47H52N4O — CID 153443639

IUPAC2-[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
SMILESCCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5C(C)C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C47H52N4O/c1-11-12-15-34-20-21-48-43(24-34)50-41-17-14-13-16-39(41)40-19-18-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-46(29(2)3)45(33(7)49-51)44-31(5)22-30(4)23-32(44)6/h13-14,16-29H,11-12,15H2,1-10H3
InChIKeyVXXGICCFPMGIOH-UHFFFAOYSA-N
MW688.96 g/mol
LogP12.82
Rot. Bonds9

About 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

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 (PubChem CID 153443639) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153443639
Molecular FormulaC47H52N4O
Molecular Weight688.96 g/mol
Exact Mass688.41
IUPAC Name2-[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
SMILESCCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5C(C)C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C47H52N4O/c1-11-12-15-34-20-21-48-43(24-34)50-41-17-14-13-16-39(41)40-19-18-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-46(29(2)3)45(33(7)49-51)44-31(5)22-30(4)23-32(44)6/h13-14,16-29H,11-12,15H2,1-10H3
InChIKeyVXXGICCFPMGIOH-UHFFFAOYSA-N
XLogP12.82
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-[4-(2,6-ditert-butyl-4-methylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443323
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-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417219
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
9-(4-butyl-2-pyridinyl)-2-[3-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-prop-1-en-2-ylphenoxy]carbazole
CID 153443388
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-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417862
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5C(C)C)cc(C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 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?
The InChIKey is VXXGICCFPMGIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-11-12-15-34-20-21-48-43(24-34)50-41-17-14-13-16-39(41)40-19-18-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-46(29(2)3)45(33(7)49-51)44-31(5)22-30(4)23-32(44)6/h13-14,16-29H,11-12,15H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 688.96 g/mol, XLogP of 12.82, 9 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-[3-methyl-5-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).