6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C46H50N4O — CID 153441018

IUPAC6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCCc1cc(Oc2ccc3c4cc(C(C)C(C)(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C46H50N4O/c1-9-10-12-15-34-25-37(50-33(5)45(32(4)48-50)35-16-13-11-14-17-35)28-39(26-34)51-38-19-20-40-41-27-36(31(3)46(6,7)8)18-21-42(41)49(43(40)29-38)44-24-30(2)22-23-47-44/h11,13-14,16-29,31H,9-10,12,15H2,1-8H3
InChIKeyYNMQAUMMGRHOMU-UHFFFAOYSA-N
MW674.93 g/mol
LogP12.63
Rot. Bonds10

About 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153441018) has the molecular formula C46H50N4O and a molecular weight of 674.93 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153441018
Molecular FormulaC46H50N4O
Molecular Weight674.93 g/mol
Exact Mass674.40
IUPAC Name6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCCCCCc1cc(Oc2ccc3c4cc(C(C)C(C)(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1
InChIInChI=1S/C46H50N4O/c1-9-10-12-15-34-25-37(50-33(5)45(32(4)48-50)35-16-13-11-14-17-35)28-39(26-34)51-38-19-20-40-41-27-36(31(3)46(6,7)8)18-21-42(41)49(43(40)29-38)44-24-30(2)22-23-47-44/h11,13-14,16-29,31H,9-10,12,15H2,1-8H3
InChIKeyYNMQAUMMGRHOMU-UHFFFAOYSA-N
XLogP12.63
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-6-(4-methylheptan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441982
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441764
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442551
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-ethylphenoxy]-6-(3-methylbutan-2-yl)-9-(4-methyl-2-pyridinyl)carbazole
CID 153441604
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
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2-methylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153442202
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153440829
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)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153441018) is 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCCc1cc(Oc2ccc3c4cc(C(C)C(C)(C)C)ccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C)c(-c3ccccc3)c2C)c1.
What is the InChIKey of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is YNMQAUMMGRHOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N4O/c1-9-10-12-15-34-25-37(50-33(5)45(32(4)48-50)35-16-13-11-14-17-35)28-39(26-34)51-38-19-20-40-41-27-36(31(3)46(6,7)8)18-21-42(41)49(43(40)29-38)44-24-30(2)22-23-47-44/h11,13-14,16-29,31H,9-10,12,15H2,1-8H3.
What are the key properties of 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 674.93 g/mol, XLogP of 12.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-pentylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).