4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C22H26S3 — CID 155761804

IUPAC4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)(C)C)sc21
InChIInChI=1S/C22H26S3/c1-11(2)16-8-13-19-14(9-17(23-19)12(3)4)21-15(20(13)24-16)10-18(25-21)22(5,6)7/h8-12H,1-7H3
InChIKeyLVQBFFZCVSSYGI-UHFFFAOYSA-N
MW386.65 g/mol
LogP8.88
Rot. Bonds2

About 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 155761804) has the molecular formula C22H26S3 and a molecular weight of 386.65 g/mol. Its IUPAC name is 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID155761804
Molecular FormulaC22H26S3
Molecular Weight386.65 g/mol
Exact Mass386.12
IUPAC Name4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)(C)C)sc21
InChIInChI=1S/C22H26S3/c1-11(2)16-8-13-19-14(9-17(23-19)12(3)4)21-15(20(13)24-16)10-18(25-21)22(5,6)7/h8-12H,1-7H3
InChIKeyLVQBFFZCVSSYGI-UHFFFAOYSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene with MolForge

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Related Compounds

4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 167163906
4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 90225313
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074
4,6,7-trimethyl-2-propan-2-ylthieno[3,2-c]pyridine
CID 58519644
2,3-ditert-butyl-5-propan-2-ylthiophene
CID 58548228
4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 134451270
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
6-tert-butyl-11,19-diethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene
CID 145347051
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
6,19-ditert-butyl-11-ethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene;ethane;propane
CID 145347018
9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
CID 123858083

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 155761804) is 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is CC(C)c1cc2c(s1)c1cc(C(C)C)sc1c1cc(C(C)(C)C)sc21.
What is the InChIKey of 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is LVQBFFZCVSSYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26S3/c1-11(2)16-8-13-19-14(9-17(23-19)12(3)4)21-15(20(13)24-16)10-18(25-21)22(5,6)7/h8-12H,1-7H3.
What are the key properties of 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 386.65 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 155761804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).