2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole

C46H49N3O — CID 153415985

IUPAC2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole
SMILESCc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cccc(C(C)CC(C)C)c5)c4c3)cc(C(C)C)c2)c1C
InChIInChI=1S/C46H49N3O/c1-28(2)22-32(7)35-16-13-17-37(23-35)48-43-19-11-10-18-41(43)42-21-20-39(27-44(42)48)50-40-25-36(29(3)4)24-38(26-40)49-34(9)46(33(8)47-49)45-30(5)14-12-15-31(45)6/h10-21,23-29,32H,22H2,1-9H3
InChIKeyXIYTYVWFTLNHGP-UHFFFAOYSA-N
MW659.92 g/mol
LogP12.94
Rot. Bonds9

About 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole

2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole (PubChem CID 153415985) has the molecular formula C46H49N3O and a molecular weight of 659.92 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole
PubChem CID153415985
Molecular FormulaC46H49N3O
Molecular Weight659.92 g/mol
Exact Mass659.39
IUPAC Name2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole
SMILESCc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cccc(C(C)CC(C)C)c5)c4c3)cc(C(C)C)c2)c1C
InChIInChI=1S/C46H49N3O/c1-28(2)22-32(7)35-16-13-17-37(23-35)48-43-19-11-10-18-41(43)42-21-20-39(27-44(42)48)50-40-25-36(29(3)4)24-38(26-40)49-34(9)46(33(8)47-49)45-30(5)14-12-15-31(45)6/h10-21,23-29,32H,22H2,1-9H3
InChIKeyXIYTYVWFTLNHGP-UHFFFAOYSA-N
XLogP12.94
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.92
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153418095
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153416798
2-[3-[4-(2,6-dimethyl-4-propan-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417185
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442930
2-[3-[4-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443501
2-[3-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
CID 153416407
2-[3-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153418028
2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443364
2-[3-[5-tert-butyl-4-(2,6-dimethylphenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417998
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417219
2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443267

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole?
The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole (CID 153415985) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole is Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cccc(C(C)CC(C)C)c5)c4c3)cc(C(C)C)c2)c1C.
What is the InChIKey of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole?
The InChIKey is XIYTYVWFTLNHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N3O/c1-28(2)22-32(7)35-16-13-17-37(23-35)48-43-19-11-10-18-41(43)42-21-20-39(27-44(42)48)50-40-25-36(29(3)4)24-38(26-40)49-34(9)46(33(8)47-49)45-30(5)14-12-15-31(45)6/h10-21,23-29,32H,22H2,1-9H3.
What are the key properties of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole?
2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole has a molecular weight of 659.92 g/mol, XLogP of 12.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-[3-(4-methylpentan-2-yl)phenyl]carbazole is sourced from PubChem (CID 153415985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).