2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C50H54N4O — CID 153443267

IUPAC2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c5C)c4)cc32)c1
InChIInChI=1S/C50H54N4O/c1-32(2)38-28-39(30-41(29-38)55-40-23-24-45-44-19-12-13-22-46(44)53(47(45)31-40)48-27-33(3)25-26-51-48)54-35(5)49(34(4)52-54)50-42(36-15-8-6-9-16-36)20-14-21-43(50)37-17-10-7-11-18-37/h12-14,19-32,36-37H,6-11,15-18H2,1-5H3
InChIKeyPMCXVOHABAADJL-UHFFFAOYSA-N
MW727.01 g/mol
LogP13.97
Rot. Bonds8

About 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443267) has the molecular formula C50H54N4O and a molecular weight of 727.01 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443267
Molecular FormulaC50H54N4O
Molecular Weight727.01 g/mol
Exact Mass726.43
IUPAC Name2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c5C)c4)cc32)c1
InChIInChI=1S/C50H54N4O/c1-32(2)38-28-39(30-41(29-38)55-40-23-24-45-44-19-12-13-22-46(44)53(47(45)31-40)48-27-33(3)25-26-51-48)54-35(5)49(34(4)52-54)50-42(36-15-8-6-9-16-36)20-14-21-43(50)37-17-10-7-11-18-37/h12-14,19-32,36-37H,6-11,15-18H2,1-5H3
InChIKeyPMCXVOHABAADJL-UHFFFAOYSA-N
XLogP13.97
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443364
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-[(6R)-2,6-dicyclohexylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417940
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-dimethyl-4-propan-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417185
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
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-[3,5-dimethyl-4-[(4R,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 158548802
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443267) is 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is PMCXVOHABAADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O/c1-32(2)38-28-39(30-41(29-38)55-40-23-24-45-44-19-12-13-22-46(44)53(47(45)31-40)48-27-33(3)25-26-51-48)54-35(5)49(34(4)52-54)50-42(36-15-8-6-9-16-36)20-14-21-43(50)37-17-10-7-11-18-37/h12-14,19-32,36-37H,6-11,15-18H2,1-5H3.
What are the key properties of 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 727.01 g/mol, XLogP of 13.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).