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

C48H54N4O — CID 153443575

IUPAC2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CCC)c1-c1c(C)cccc1CC
InChIInChI=1S/C48H54N4O/c1-10-16-41-47(46-32(6)18-15-19-33(46)12-3)43(17-11-2)52(50-41)36-27-35(48(7,8)9)28-38(29-36)53-37-22-23-40-39-20-13-14-21-42(39)51(44(40)30-37)45-26-34(31(4)5)24-25-49-45/h13-15,18-31H,10-12,16-17H2,1-9H3
InChIKeyPJFZCJKXFNZAKS-UHFFFAOYSA-N
MW702.99 g/mol
LogP13.02
Rot. Bonds11

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

2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153443575) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID153443575
Molecular FormulaC48H54N4O
Molecular Weight702.99 g/mol
Exact Mass702.43
IUPAC Name2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CCC)c1-c1c(C)cccc1CC
InChIInChI=1S/C48H54N4O/c1-10-16-41-47(46-32(6)18-15-19-33(46)12-3)43(17-11-2)52(50-41)36-27-35(48(7,8)9)28-38(29-36)53-37-22-23-40-39-20-13-14-21-42(39)51(44(40)30-37)45-26-34(31(4)5)24-25-49-45/h13-15,18-31H,10-12,16-17H2,1-9H3
InChIKeyPJFZCJKXFNZAKS-UHFFFAOYSA-N
XLogP13.02
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[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-[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-[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-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153443098
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-[5-butyl-4-(2,6-dimethylphenyl)-3-ethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443527
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-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417483

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCCc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CCC)c1-c1c(C)cccc1CC.
What is the InChIKey of 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is PJFZCJKXFNZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-10-16-41-47(46-32(6)18-15-19-33(46)12-3)43(17-11-2)52(50-41)36-27-35(48(7,8)9)28-38(29-36)53-37-22-23-40-39-20-13-14-21-42(39)51(44(40)30-37)45-26-34(31(4)5)24-25-49-45/h13-15,18-31H,10-12,16-17H2,1-9H3.
What are the key properties of 2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[4-(2-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 702.99 g/mol, XLogP of 13.02, 11 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-ethyl-6-methylphenyl)-3,5-dipropylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).