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

C45H40N4O — CID 153442418

IUPAC2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
SMILESCc1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C45H40N4O/c1-29-21-22-46-43(23-29)48-41-20-17-34(32-13-9-7-10-14-32)24-40(41)39-19-18-37(28-42(39)48)50-38-26-35(45(4,5)6)25-36(27-38)49-31(3)44(30(2)47-49)33-15-11-8-12-16-33/h7-28H,1-6H3
InChIKeyJKMIAFWEKSTKHQ-UHFFFAOYSA-N
MW652.84 g/mol
LogP11.71
Rot. Bonds6

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

2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole (PubChem CID 153442418) has the molecular formula C45H40N4O and a molecular weight of 652.84 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
PubChem CID153442418
Molecular FormulaC45H40N4O
Molecular Weight652.84 g/mol
Exact Mass652.32
IUPAC Name2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
SMILESCc1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1
InChIInChI=1S/C45H40N4O/c1-29-21-22-46-43(23-29)48-41-20-17-34(32-13-9-7-10-14-32)24-40(41)39-19-18-37(28-42(39)48)50-38-26-35(45(4,5)6)25-36(27-38)49-31(3)44(30(2)47-49)33-15-11-8-12-16-33/h7-28H,1-6H3
InChIKeyJKMIAFWEKSTKHQ-UHFFFAOYSA-N
XLogP11.71
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 511.71
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]-6-fluoro-9-(4-methyl-2-pyridinyl)carbazole
CID 153441616
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
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153441350
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-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-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methoxyphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415395
6-tert-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442154
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441766
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-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-fluoro-2-pyridinyl)-6-phenylcarbazole
CID 153442105
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-6-methyl-9-(4-methyl-2-pyridinyl)carbazole
CID 153441654
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
CID 153441236

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole?
The IUPAC name of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole (CID 153442418) is 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole?
The canonical SMILES for 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole is Cc1ccnc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cc(-n5nc(C)c(-c6ccccc6)c5C)cc(C(C)(C)C)c4)cc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole?
The InChIKey is JKMIAFWEKSTKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O/c1-29-21-22-46-43(23-29)48-41-20-17-34(32-13-9-7-10-14-32)24-40(41)39-19-18-37(28-42(39)48)50-38-26-35(45(4,5)6)25-36(27-38)49-31(3)44(30(2)47-49)33-15-11-8-12-16-33/h7-28H,1-6H3.
What are the key properties of 2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole?
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole has a molecular weight of 652.84 g/mol, XLogP of 11.71, 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-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole is sourced from PubChem (CID 153442418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).