2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C44H46N4O — CID 153413304

IUPAC2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C44H46N4O/c1-7-9-16-37-31(5)30(4)32(6)38(17-10-8-2)44(37)33-27-46-47(28-33)34-14-13-15-35(25-34)49-36-20-21-40-39-18-11-12-19-41(39)48(42(40)26-36)43-24-29(3)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3
InChIKeyXGYCUWYEPXZJIA-UHFFFAOYSA-N
MW646.88 g/mol
LogP11.74
Rot. Bonds11

About 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153413304) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153413304
Molecular FormulaC44H46N4O
Molecular Weight646.88 g/mol
Exact Mass646.37
IUPAC Name2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1
InChIInChI=1S/C44H46N4O/c1-7-9-16-37-31(5)30(4)32(6)38(17-10-8-2)44(37)33-27-46-47(28-33)34-14-13-15-35(25-34)49-36-20-21-40-39-18-11-12-19-41(39)48(42(40)26-36)43-24-29(3)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3
InChIKeyXGYCUWYEPXZJIA-UHFFFAOYSA-N
XLogP11.74
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153414112
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[3-[4-(2-methyl-6-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413100
2-[3-[4-(3,5-ditert-butyl-2,6-dipropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413320
9-(4-methyl-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413901
9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-di(pentan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153413068
2-[3-[4-(2,6-ditert-butyl-3,4,5-tripropylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413408
2-[3-[4-(2,6-diethyl-4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414216
9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-triethyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153413645
2-[3-[4-[4-(2-methylpropyl)-2,6-dipropylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153414200
1-N,1-N,3-N,3-N-tetramethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
CID 153414281
9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414882

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153413304) is 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1c(C)c(C)c(C)c(CCCC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is XGYCUWYEPXZJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-7-9-16-37-31(5)30(4)32(6)38(17-10-8-2)44(37)33-27-46-47(28-33)34-14-13-15-35(25-34)49-36-20-21-40-39-18-11-12-19-41(39)48(42(40)26-36)43-24-29(3)22-23-45-43/h11-15,18-28H,7-10,16-17H2,1-6H3.
What are the key properties of 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 646.88 g/mol, XLogP of 11.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).