10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C44H36N4OS — CID 176782806

IUPAC10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)n1
InChIInChI=1S/C44H36N4OS/c1-27-23-29(44(3,4)5)24-28(2)41(27)36-20-22-47(46-36)30-11-10-12-31(25-30)49-32-16-17-33-34-18-19-39-42(35-13-6-7-14-38(35)50-39)43(34)48(37(33)26-32)40-15-8-9-21-45-40/h6-26H,1-5H3
InChIKeyFOQMDJNRTYBBFS-UHFFFAOYSA-N
MW668.87 g/mol
LogP12.11
Rot. Bonds5

About 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176782806) has the molecular formula C44H36N4OS and a molecular weight of 668.87 g/mol. Its IUPAC name is 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID176782806
Molecular FormulaC44H36N4OS
Molecular Weight668.87 g/mol
Exact Mass668.26
IUPAC Name10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESCc1cc(C(C)(C)C)cc(C)c1-c1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)n1
InChIInChI=1S/C44H36N4OS/c1-27-23-29(44(3,4)5)24-28(2)41(27)36-20-22-47(46-36)30-11-10-12-31(25-30)49-32-16-17-33-34-18-19-39-42(35-13-6-7-14-38(35)50-39)43(34)48(37(33)26-32)40-15-8-9-21-45-40/h6-26H,1-5H3
InChIKeyFOQMDJNRTYBBFS-UHFFFAOYSA-N
XLogP12.11
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176782568
10-[3-(1-methylimidazol-2-yl)phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 140954347
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782184
12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783055
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 176782478
12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole
CID 140952983
12-(4-tert-butyl-2-pyridinyl)-10-[3-(1-propan-2-yl-2H-[1]benzothiolo[2,3-d]imidazol-3-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783804
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole
CID 176782107
3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole
CID 176783118

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 176782806) is 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is Cc1cc(C(C)(C)C)cc(C)c1-c1ccn(-c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)n1.
What is the InChIKey of 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is FOQMDJNRTYBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4OS/c1-27-23-29(44(3,4)5)24-28(2)41(27)36-20-22-47(46-36)30-11-10-12-31(25-30)49-32-16-17-33-34-18-19-39-42(35-13-6-7-14-38(35)50-39)43(34)48(37(33)26-32)40-15-8-9-21-45-40/h6-26H,1-5H3.
What are the key properties of 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 668.87 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176782806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).