6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C42H42N4O — CID 153441944

IUPAC6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C42H42N4O/c1-6-8-13-31-16-19-39-38(25-31)37-18-17-35(27-40(37)45(39)41-22-28(3)20-21-43-41)47-36-24-32(12-7-2)23-34(26-36)46-30(5)42(29(4)44-46)33-14-10-9-11-15-33/h9-11,14-27H,6-8,12-13H2,1-5H3
InChIKeyZRXWEESQTGZPPB-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.04
Rot. Bonds10

About 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441944) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441944
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C42H42N4O/c1-6-8-13-31-16-19-39-38(25-31)37-18-17-35(27-40(37)45(39)41-22-28(3)20-21-43-41)47-36-24-32(12-7-2)23-34(26-36)46-30(5)42(29(4)44-46)33-14-10-9-11-15-33/h9-11,14-27H,6-8,12-13H2,1-5H3
InChIKeyZRXWEESQTGZPPB-UHFFFAOYSA-N
XLogP11.04
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441018
9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
CID 153441094
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441368
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441982
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153441944) is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1.
What is the InChIKey of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is ZRXWEESQTGZPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-6-8-13-31-16-19-39-38(25-31)37-18-17-35(27-40(37)45(39)41-22-28(3)20-21-43-41)47-36-24-32(12-7-2)23-34(26-36)46-30(5)42(29(4)44-46)33-14-10-9-11-15-33/h9-11,14-27H,6-8,12-13H2,1-5H3.
What are the key properties of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).