4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)

C55H81N3OS — CID 158957312

IUPAC4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)n1cnc2ccccc2c1=O
InChIInChI=1S/C16H16S.C12H14N2O.C12H15N.3C5H12/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;3*1-5(2,3)4/h4-10H,1-3H3;4-8H,1-3H3;4-8,13H,1-3H3;3*1-4H3
InChIKeyJMDZOHLSRPPIBC-UHFFFAOYSA-N
MW832.34 g/mol
LogP17.13
Rot. Bonds

About 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)

4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane) (PubChem CID 158957312) has the molecular formula C55H81N3OS and a molecular weight of 832.34 g/mol. Its IUPAC name is 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane).

Molecular Properties

Compound Name4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)
PubChem CID158957312
Molecular FormulaC55H81N3OS
Molecular Weight832.34 g/mol
Exact Mass831.61
IUPAC Name4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)n1cnc2ccccc2c1=O
InChIInChI=1S/C16H16S.C12H14N2O.C12H15N.3C5H12/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;3*1-5(2,3)4/h4-10H,1-3H3;4-8H,1-3H3;4-8,13H,1-3H3;3*1-4H3
InChIKeyJMDZOHLSRPPIBC-UHFFFAOYSA-N
XLogP17.13
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.34
LogP ≤ 517.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
1-(1-benzothiophen-2-yl)-1-(1H-indol-5-yl)ethanol
CID 114910892
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
N-[2-(4-oxoquinazolin-3-yl)ethyl]-1H-indole-5-carboxamide
CID 71703658
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
2-tert-butylthioxanthen-9-one
CID 15593710
10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
CID 140554403
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
5-(1-benzothiophen-2-yl)-1H-indole
CID 53408080
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)?
The IUPAC name of 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane) (CID 158957312) is 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane).
What is the SMILES notation for 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)?
The canonical SMILES for 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)n1cnc2ccccc2c1=O.
What is the InChIKey of 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)?
The InChIKey is JMDZOHLSRPPIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S.C12H14N2O.C12H15N.3C5H12/c1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-12(2,3)14-8-13-10-7-5-4-6-9(10)11(14)15;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;3*1-5(2,3)4/h4-10H,1-3H3;4-8H,1-3H3;4-8,13H,1-3H3;3*1-4H3.
What are the key properties of 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane)?
4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane) has a molecular weight of 832.34 g/mol, XLogP of 17.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyldibenzothiophene;5-tert-butyl-1H-indole;3-tert-butylquinazolin-4-one;tris(2,2-dimethylpropane) is sourced from PubChem (CID 158957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).