3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline

C33H31NS — CID 140916405

IUPAC3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline
SMILESCC(C)Cc1cc(-c2cc(C(C)(C)C)cc3c2sc2ccccc23)nc2ccc3ccccc3c12
InChIInChI=1S/C33H31NS/c1-20(2)16-22-17-29(34-28-15-14-21-10-6-7-11-24(21)31(22)28)27-19-23(33(3,4)5)18-26-25-12-8-9-13-30(25)35-32(26)27/h6-15,17-20H,16H2,1-5H3
InChIKeyGVUDCMOHHMGZDH-UHFFFAOYSA-N
MW473.69 g/mol
LogP9.92
Rot. Bonds3

About 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline

3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline (PubChem CID 140916405) has the molecular formula C33H31NS and a molecular weight of 473.69 g/mol. Its IUPAC name is 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline.

Molecular Properties

Compound Name3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline
PubChem CID140916405
Molecular FormulaC33H31NS
Molecular Weight473.69 g/mol
Exact Mass473.22
IUPAC Name3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline
SMILESCC(C)Cc1cc(-c2cc(C(C)(C)C)cc3c2sc2ccccc23)nc2ccc3ccccc3c12
InChIInChI=1S/C33H31NS/c1-20(2)16-22-17-29(34-28-15-14-21-10-6-7-11-24(21)31(22)28)27-19-23(33(3,4)5)18-26-25-12-8-9-13-30(25)35-32(26)27/h6-15,17-20H,16H2,1-5H3
InChIKeyGVUDCMOHHMGZDH-UHFFFAOYSA-N
XLogP9.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
CID 176796259
3-(2-tert-butyldibenzofuran-4-yl)-1-phenylbenzo[f]quinoline
CID 140916344
6-tert-butyl-8-(1-phenylbenzo[f]quinolin-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 140916361
2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-2-yl]benzo[f]quinoline
CID 154949646
[3-(6-tert-butyl-[1]benzofuro[2,3-b]pyridin-8-yl)benzo[f]quinolin-1-yl]-trimethylgermane
CID 140916532
4-[5-tert-butyl-2-(4-tert-butyl-2-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 66684505
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
4-[2-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]dibenzothiophene
CID 146578544
9-[4-(4-phenylquinolin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225578
7-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole
CID 163763843
11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 146489087
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-5-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741379

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline?
The IUPAC name of 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline (CID 140916405) is 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline.
What is the SMILES notation for 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline?
The canonical SMILES for 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline is CC(C)Cc1cc(-c2cc(C(C)(C)C)cc3c2sc2ccccc23)nc2ccc3ccccc3c12.
What is the InChIKey of 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline?
The InChIKey is GVUDCMOHHMGZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NS/c1-20(2)16-22-17-29(34-28-15-14-21-10-6-7-11-24(21)31(22)28)27-19-23(33(3,4)5)18-26-25-12-8-9-13-30(25)35-32(26)27/h6-15,17-20H,16H2,1-5H3.
What are the key properties of 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline?
3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline has a molecular weight of 473.69 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyldibenzothiophen-4-yl)-1-(2-methylpropyl)benzo[f]quinoline is sourced from PubChem (CID 140916405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).