9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole

C39H33N5O — CID 155636272

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C39H33N5O/c1-25-18-26(2)44(42-25)31-21-30(40-6)22-33(23-31)45-32-13-14-34-35-19-28(27-10-8-7-9-11-27)12-15-36(35)43(37(34)24-32)38-20-29(16-17-41-38)39(3,4)5/h7-24H,1-5H3
InChIKeyJJKQLDNEBSSIGV-UHFFFAOYSA-N
MW587.73 g/mol
LogP10.29
Rot. Bonds5

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole (PubChem CID 155636272) has the molecular formula C39H33N5O and a molecular weight of 587.73 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
PubChem CID155636272
Molecular FormulaC39H33N5O
Molecular Weight587.73 g/mol
Exact Mass587.27
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2nc(C)cc2C)c1
InChIInChI=1S/C39H33N5O/c1-25-18-26(2)44(42-25)31-21-30(40-6)22-33(23-31)45-32-13-14-34-35-19-28(27-10-8-7-9-11-27)12-15-36(35)43(37(34)24-32)38-20-29(16-17-41-38)39(3,4)5/h7-24H,1-5H3
InChIKeyJJKQLDNEBSSIGV-UHFFFAOYSA-N
XLogP10.29
TPSA49.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(2,6-diphenylphenyl)pyrazol-1-yl]-5-isocyanophenoxy]carbazole
CID 155623145
[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxy-5-pyridin-2-ylphenyl]-trimethylgermane
CID 168743700
2-[3-tert-butyl-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-phenylcarbazole
CID 153442418
9-(4-tert-butyl-2-pyridinyl)-6-phenyl-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole
CID 153441296
9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-propan-2-yl-2H-imidazol-1-yl)phenoxy]carbazole
CID 155635755
2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 164749872
9-(4-tert-butyl-2-pyridinyl)-7-[3-[1-(2,6-dimethyl-4-phenylphenyl)imidazol-2-yl]-5-isocyanophenoxy]carbazole-2-carbonitrile
CID 155636236
2-[3-tert-butyl-5-[4,5-ditert-butyl-3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 161253412
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 159717140
1,8-ditert-butyl-9-[2-[2-[3-(3,5-dimethylpyrazol-1-yl)-5-methylphenoxy]-6-methylcarbazol-9-yl]-4-pyridinyl]carbazole
CID 171769413

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole (CID 155636272) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2nc(C)cc2C)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole?
The InChIKey is JJKQLDNEBSSIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O/c1-25-18-26(2)44(42-25)31-21-30(40-6)22-33(23-31)45-32-13-14-34-35-19-28(27-10-8-7-9-11-27)12-15-36(35)43(37(34)24-32)38-20-29(16-17-41-38)39(3,4)5/h7-24H,1-5H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole has a molecular weight of 587.73 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole is sourced from PubChem (CID 155636272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).