2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C47H44N4O — CID 153443254

IUPAC2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(-c7ccccc7)cc6C)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C47H44N4O/c1-29-20-21-48-44(22-29)50-42-17-13-12-16-40(42)41-19-18-38(28-43(41)50)52-39-26-36(47(6,7)8)25-37(27-39)51-33(5)46(32(4)49-51)45-30(2)23-35(24-31(45)3)34-14-10-9-11-15-34/h9-28H,1-8H3
InChIKeyNSXOVRBSVZXMMI-UHFFFAOYSA-N
MW680.90 g/mol
LogP12.33
Rot. Bonds6

About 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153443254) has the molecular formula C47H44N4O and a molecular weight of 680.90 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153443254
Molecular FormulaC47H44N4O
Molecular Weight680.90 g/mol
Exact Mass680.35
IUPAC Name2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(-c7ccccc7)cc6C)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C47H44N4O/c1-29-20-21-48-44(22-29)50-42-17-13-12-16-40(42)41-19-18-38(28-43(41)50)52-39-26-36(47(6,7)8)25-37(27-39)51-33(5)46(32(4)49-51)45-30(2)23-35(24-31(45)3)34-14-10-9-11-15-34/h9-28H,1-8H3
InChIKeyNSXOVRBSVZXMMI-UHFFFAOYSA-N
XLogP12.33
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
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-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
CID 153441616
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-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417483
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
2-[3-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
2-[3-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153443608
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-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416758

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153443254) is 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(-c7ccccc7)cc6C)c5C)cc(C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is NSXOVRBSVZXMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O/c1-29-20-21-48-44(22-29)50-42-17-13-12-16-40(42)41-19-18-38(28-43(41)50)52-39-26-36(47(6,7)8)25-37(27-39)51-33(5)46(32(4)49-51)45-30(2)23-35(24-31(45)3)34-14-10-9-11-15-34/h9-28H,1-8H3.
What are the key properties of 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 680.90 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153443254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).