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

C40H38N4OS2 — CID 153418075

IUPAC2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SCC)c1-c1c(C)cc(C)cc1C
InChIInChI=1S/C40H38N4OS2/c1-7-46-39-38(37-27(5)20-26(4)21-28(37)6)40(47-8-2)44(42-39)29-12-11-13-30(23-29)45-31-16-17-33-32-14-9-10-15-34(32)43(35(33)24-31)36-22-25(3)18-19-41-36/h9-24H,7-8H2,1-6H3
InChIKeyFKNFNLZGWKSMSE-UHFFFAOYSA-N
MW654.91 g/mol
LogP11.28
Rot. Bonds9

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

2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153418075) has the molecular formula C40H38N4OS2 and a molecular weight of 654.91 g/mol. Its IUPAC name is 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153418075
Molecular FormulaC40H38N4OS2
Molecular Weight654.91 g/mol
Exact Mass654.25
IUPAC Name2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SCC)c1-c1c(C)cc(C)cc1C
InChIInChI=1S/C40H38N4OS2/c1-7-46-39-38(37-27(5)20-26(4)21-28(37)6)40(47-8-2)44(42-39)29-12-11-13-30(23-29)45-31-16-17-33-32-14-9-10-15-34(32)43(35(33)24-31)36-22-25(3)18-19-41-36/h9-24H,7-8H2,1-6H3
InChIKeyFKNFNLZGWKSMSE-UHFFFAOYSA-N
XLogP11.28
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.91
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,4,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416964
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415880
2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153443270
2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418083
2-[3-[4-(2,6-dimethylphenyl)-3,5-diethylpyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443025
2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153442846
2-[3-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
2-[3-[3,5-bis(ethylsulfanyl)-4-(2,3,4,5,6-pentamethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-[3,5-bis(ethylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;2-[3-[4-(2,6-dimethylphenyl)-3,5-bis(ethylsulfanyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;tetrakis(palladium(2+))
CID 160773666
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443569
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417537
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443212

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153418075) is 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCSc1nn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C)ccn5)c4c3)c2)c(SCC)c1-c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is FKNFNLZGWKSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4OS2/c1-7-46-39-38(37-27(5)20-26(4)21-28(37)6)40(47-8-2)44(42-39)29-12-11-13-30(23-29)45-31-16-17-33-32-14-9-10-15-34(32)43(35(33)24-31)36-22-25(3)18-19-41-36/h9-24H,7-8H2,1-6H3.
What are the key properties of 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 654.91 g/mol, XLogP of 11.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(ethylsulfanyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153418075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).