3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline

C33H27N3OS — CID 176783899

IUPAC3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N)c4)ccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C33H27N3OS/c1-33(2,3)20-15-16-35-30(17-20)36-27-19-23(37-22-8-6-7-21(34)18-22)11-12-24(27)25-13-14-29-31(32(25)36)26-9-4-5-10-28(26)38-29/h4-19H,34H2,1-3H3
InChIKeyCWSIXEHGBVKOQE-UHFFFAOYSA-N
MW513.67 g/mol
LogP9.22
Rot. Bonds3

About 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline

3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline (PubChem CID 176783899) has the molecular formula C33H27N3OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline.

Molecular Properties

Compound Name3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
PubChem CID176783899
Molecular FormulaC33H27N3OS
Molecular Weight513.67 g/mol
Exact Mass513.19
IUPAC Name3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N)c4)ccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C33H27N3OS/c1-33(2,3)20-15-16-35-30(17-20)36-27-19-23(37-22-8-6-7-21(34)18-22)11-12-24(27)25-13-14-29-31(32(25)36)26-9-4-5-10-28(26)38-29/h4-19H,34H2,1-3H3
InChIKeyCWSIXEHGBVKOQE-UHFFFAOYSA-N
XLogP9.22
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
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-(1-propan-2-yl-2H-[1]benzothiolo[2,3-d]imidazol-3-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783804
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
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-[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
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
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
3-[[5-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[2,3-g]carbazol-3-yl]oxy]aniline
CID 176783564
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
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176781783
17-[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenoxy]-14-(4-tert-butyl-2-pyridinyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 176781887

Frequently Asked Questions

What is the IUPAC name of 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline?
The IUPAC name of 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline (CID 176783899) is 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline.
What is the SMILES notation for 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline?
The canonical SMILES for 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline is CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N)c4)ccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline?
The InChIKey is CWSIXEHGBVKOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3OS/c1-33(2,3)20-15-16-35-30(17-20)36-27-19-23(37-22-8-6-7-21(34)18-22)11-12-24(27)25-13-14-29-31(32(25)36)26-9-4-5-10-28(26)38-29/h4-19H,34H2,1-3H3.
What are the key properties of 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline?
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline has a molecular weight of 513.67 g/mol, XLogP of 9.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline is sourced from PubChem (CID 176783899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).