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

C46H50N4O — CID 153416954

IUPAC2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCCCc1c(-c2c(C)cccc2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C46H50N4O/c1-10-11-18-41-45(44-30(4)15-14-16-31(44)5)32(6)48-50(41)35-25-34(46(7,8)9)26-37(27-35)51-36-20-21-39-38-17-12-13-19-40(38)49(42(39)28-36)43-24-33(29(2)3)22-23-47-43/h12-17,19-29H,10-11,18H2,1-9H3
InChIKeyUDIPEMNRBLJHLO-UHFFFAOYSA-N
MW674.93 g/mol
LogP12.51
Rot. Bonds9

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

2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153416954) has the molecular formula C46H50N4O and a molecular weight of 674.93 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID153416954
Molecular FormulaC46H50N4O
Molecular Weight674.93 g/mol
Exact Mass674.40
IUPAC Name2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCCCc1c(-c2c(C)cccc2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)C)ccn4)c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C46H50N4O/c1-10-11-18-41-45(44-30(4)15-14-16-31(44)5)32(6)48-50(41)35-25-34(46(7,8)9)26-37(27-35)51-36-20-21-39-38-17-12-13-19-40(38)49(42(39)28-36)43-24-33(29(2)3)22-23-47-43/h12-17,19-29H,10-11,18H2,1-9H3
InChIKeyUDIPEMNRBLJHLO-UHFFFAOYSA-N
XLogP12.51
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417361
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-[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-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153443575
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-[5-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153416161
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-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-butyl-2-pyridinyl)carbazole
CID 153443639
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-[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-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCCCc1c(-c2c(C)cccc2C)c(C)nn1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)C)ccn4)c3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is UDIPEMNRBLJHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O/c1-10-11-18-41-45(44-30(4)15-14-16-31(44)5)32(6)48-50(41)35-25-34(46(7,8)9)26-37(27-35)51-36-20-21-39-38-17-12-13-19-40(38)49(42(39)28-36)43-24-33(29(2)3)22-23-47-43/h12-17,19-29H,10-11,18H2,1-9H3.
What are the key properties of 2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 674.93 g/mol, XLogP of 12.51, 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-[5-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).