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

C41H54S4 — CID 145347018

IUPAC6,19-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
SMILESCC.CCC.CCC.CCc1cc2c3cc(C(C)(C)C)sc3c3cc4c(cc3c2s1)c1sc(C(C)(C)C)cc1c1cc(C)sc14
InChIInChI=1S/C33H32S4.2C3H8.C2H6/c1-9-17-11-19-25-15-27(33(6,7)8)37-31(25)23-12-20-22(13-21(23)29(19)35-17)30-24(14-26(36-30)32(3,4)5)18-10-16(2)34-28(18)20;2*1-3-2;1-2/h10-15H,9H2,1-8H3;2*3H2,1-2H3;1-2H3
InChIKeyOZEXKQLSBOCORO-UHFFFAOYSA-N
MW675.15 g/mol
LogP16.18
Rot. Bonds1

About 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

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 (PubChem CID 145347018) has the molecular formula C41H54S4 and a molecular weight of 675.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,19-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
PubChem CID145347018
Molecular FormulaC41H54S4
Molecular Weight675.15 g/mol
Exact Mass674.31
IUPAC Name6,19-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
SMILESCC.CCC.CCC.CCc1cc2c3cc(C(C)(C)C)sc3c3cc4c(cc3c2s1)c1sc(C(C)(C)C)cc1c1cc(C)sc14
InChIInChI=1S/C33H32S4.2C3H8.C2H6/c1-9-17-11-19-25-15-27(33(6,7)8)37-31(25)23-12-20-22(13-21(23)29(19)35-17)30-24(14-26(36-30)32(3,4)5)18-10-16(2)34-28(18)20;2*1-3-2;1-2/h10-15H,9H2,1-8H3;2*3H2,1-2H3;1-2H3
InChIKeyOZEXKQLSBOCORO-UHFFFAOYSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.15
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
CID 145347022
2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
CID 145347013
2-ethyl-4,6-dimethylthieno[2,3-c]furan
CID 15474052
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
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-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
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
CID 177402898
7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC.CCC.CCc1cc2c3cc(C(C)(C)C)sc3c3cc4c(cc3c2s1)c1sc(C(C)(C)C)cc1c1cc(C)sc14.
What is the InChIKey of 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?
The InChIKey is OZEXKQLSBOCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32S4.2C3H8.C2H6/c1-9-17-11-19-25-15-27(33(6,7)8)37-31(25)23-12-20-22(13-21(23)29(19)35-17)30-24(14-26(36-30)32(3,4)5)18-10-16(2)34-28(18)20;2*1-3-2;1-2/h10-15H,9H2,1-8H3;2*3H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 675.15 g/mol, XLogP of 16.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145347018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).