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

C44H46N4O — CID 153441573

IUPAC6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C44H46N4O/c1-8-30(5)35-16-19-41-40(25-35)39-18-17-37(27-42(39)47(41)43-22-29(4)20-21-45-43)49-38-24-33(15-14-28(2)3)23-36(26-38)48-32(7)44(31(6)46-48)34-12-10-9-11-13-34/h9-13,16-28,30H,8,14-15H2,1-7H3
InChIKeyIIMXZVOTZNAPIM-UHFFFAOYSA-N
MW646.88 g/mol
LogP11.85
Rot. Bonds10

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

6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441573) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441573
Molecular FormulaC44H46N4O
Molecular Weight646.88 g/mol
Exact Mass646.37
IUPAC Name6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C44H46N4O/c1-8-30(5)35-16-19-41-40(25-35)39-18-17-37(27-42(39)47(41)43-22-29(4)20-21-45-43)49-38-24-33(15-14-28(2)3)23-36(26-38)48-32(7)44(31(6)46-48)34-12-10-9-11-13-34/h9-13,16-28,30H,8,14-15H2,1-7H3
InChIKeyIIMXZVOTZNAPIM-UHFFFAOYSA-N
XLogP11.85
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
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-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
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-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236
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)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442012
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 6-butan-2-yl-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-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1.
What is the InChIKey of 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is IIMXZVOTZNAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-8-30(5)35-16-19-41-40(25-35)39-18-17-37(27-42(39)47(41)43-22-29(4)20-21-45-43)49-38-24-33(15-14-28(2)3)23-36(26-38)48-32(7)44(31(6)46-48)34-12-10-9-11-13-34/h9-13,16-28,30H,8,14-15H2,1-7H3.
What are the key properties of 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-butan-2-yl-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 11.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).