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

C45H48N4O — CID 153441364

IUPAC6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C45H48N4O/c1-9-30(3)35-15-18-41-40(26-35)39-17-16-37(28-42(39)48(41)43-23-29(2)20-22-46-43)50-38-25-33(19-21-45(6,7)8)24-36(27-38)49-32(5)44(31(4)47-49)34-13-11-10-12-14-34/h10-18,20,22-28,30H,9,19,21H2,1-8H3
InChIKeyATWPRLQDHNRBPT-UHFFFAOYSA-N
MW660.91 g/mol
LogP12.24
Rot. Bonds9

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

6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441364) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441364
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1
InChIInChI=1S/C45H48N4O/c1-9-30(3)35-15-18-41-40(26-35)39-17-16-37(28-42(39)48(41)43-23-29(2)20-22-46-43)50-38-25-33(19-21-45(6,7)8)24-36(27-38)49-32(5)44(31(4)47-49)34-13-11-10-12-14-34/h10-18,20,22-28,30H,9,19,21H2,1-8H3
InChIKeyATWPRLQDHNRBPT-UHFFFAOYSA-N
XLogP12.24
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
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-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442154
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
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 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) is 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCC(C)c1ccc2c(c1)c1ccc(Oc3cc(CCC(C)(C)C)cc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(C)ccn1.
What is the InChIKey of 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is ATWPRLQDHNRBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-9-30(3)35-15-18-41-40(26-35)39-17-16-37(28-42(39)48(41)43-23-29(2)20-22-46-43)50-38-25-33(19-21-45(6,7)8)24-36(27-38)49-32(5)44(31(4)47-49)34-13-11-10-12-14-34/h10-18,20,22-28,30H,9,19,21H2,1-8H3.
What are the key properties of 6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.24, 9 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-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).