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

C44H46N4O — CID 153442551

IUPAC6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C44H46N4O/c1-7-8-12-33-17-20-41-40(26-33)39-19-18-37(28-42(39)47(41)43-23-30(4)21-22-45-43)49-38-25-34(16-15-29(2)3)24-36(27-38)48-32(6)44(31(5)46-48)35-13-10-9-11-14-35/h9-11,13-14,17-29H,7-8,12,15-16H2,1-6H3
InChIKeyYQDQSWWXBMLHOU-UHFFFAOYSA-N
MW646.88 g/mol
LogP11.68
Rot. Bonds11

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

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153442551) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153442551
Molecular FormulaC44H46N4O
Molecular Weight646.88 g/mol
Exact Mass646.37
IUPAC Name6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C44H46N4O/c1-7-8-12-33-17-20-41-40(26-33)39-19-18-37(28-42(39)47(41)43-23-30(4)21-22-45-43)49-38-25-34(16-15-29(2)3)24-36(27-38)48-32(6)44(31(5)46-48)35-13-10-9-11-14-35/h9-11,13-14,17-29H,7-8,12,15-16H2,1-6H3
InChIKeyYQDQSWWXBMLHOU-UHFFFAOYSA-N
XLogP11.68
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 ≤ 511.68
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-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153442032
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
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
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441982
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
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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153442551) is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)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-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is YQDQSWWXBMLHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-7-8-12-33-17-20-41-40(26-33)39-19-18-37(28-42(39)47(41)43-23-30(4)21-22-45-43)49-38-25-34(16-15-29(2)3)24-36(27-38)48-32(6)44(31(5)46-48)35-13-10-9-11-14-35/h9-11,13-14,17-29H,7-8,12,15-16H2,1-6H3.
What are the key properties of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 646.88 g/mol, XLogP of 11.68, 11 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-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153442551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).