2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C49H56N4O — CID 153415433

IUPAC2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5C(C)C)c4)cc32)c1
InChIInChI=1S/C49H56N4O/c1-30(2)33-22-23-50-44(26-33)52-42-19-14-13-18-40(42)41-21-20-39(29-43(41)52)54-38-17-15-16-37(28-38)53-47(32(5)6)45(46(51-53)31(3)4)34-24-35(48(7,8)9)27-36(25-34)49(10,11)12/h13-32H,1-12H3
InChIKeyOAZQSCJTZYTOMZ-UHFFFAOYSA-N
MW717.01 g/mol
LogP13.79
Rot. Bonds8

About 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153415433) has the molecular formula C49H56N4O and a molecular weight of 717.01 g/mol. Its IUPAC name is 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID153415433
Molecular FormulaC49H56N4O
Molecular Weight717.01 g/mol
Exact Mass716.45
IUPAC Name2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5C(C)C)c4)cc32)c1
InChIInChI=1S/C49H56N4O/c1-30(2)33-22-23-50-44(26-33)52-42-19-14-13-18-40(42)41-21-20-39(29-43(41)52)54-38-17-15-16-37(28-38)53-47(32(5)6)45(46(51-53)31(3)4)34-24-35(48(7,8)9)27-36(25-34)49(10,11)12/h13-32H,1-12H3
InChIKeyOAZQSCJTZYTOMZ-UHFFFAOYSA-N
XLogP13.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazole
CID 153415156
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(3,5-ditert-butylphenyl)-5-(2-methylpropyl)-3-propan-2-ylpyrazol-1-yl]phenoxy]carbazole
CID 153415269
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
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769115
2-[3-[4-(4-tert-butylphenyl)-5-(2-methylbutan-2-yl)-3-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153415787
2-[3-(4,5-diphenyl-3-propan-2-ylpyrazol-1-yl)-5-methylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153415572
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-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 171609635
2-[3-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-propan-2-yl-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153441634
2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415587
2-[3-tert-butyl-5-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 153441828
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153415433) is 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C(C)C)c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5C(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is OAZQSCJTZYTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N4O/c1-30(2)33-22-23-50-44(26-33)52-42-19-14-13-18-40(42)41-21-20-39(29-43(41)52)54-38-17-15-16-37(28-38)53-47(32(5)6)45(46(51-53)31(3)4)34-24-35(48(7,8)9)27-36(25-34)49(10,11)12/h13-32H,1-12H3.
What are the key properties of 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 717.01 g/mol, XLogP of 13.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153415433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).