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

C31H28S4 — CID 145347051

IUPAC6-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
SMILESCCc1cc2c3cc(C)sc3c3cc4c(cc3c2s1)c1sc(CC)cc1c1cc(C(C)(C)C)sc14
InChIInChI=1S/C31H28S4/c1-7-16-10-19-18-9-15(3)32-27(18)21-12-24-23(13-22(21)28(19)33-16)29-20(11-17(8-2)34-29)25-14-26(31(4,5)6)35-30(24)25/h9-14H,7-8H2,1-6H3
InChIKeyPKMNNBFNLYAMCX-UHFFFAOYSA-N
MW528.83 g/mol
LogP11.58
Rot. Bonds2

About 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

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 (PubChem CID 145347051) has the molecular formula C31H28S4 and a molecular weight of 528.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID145347051
Molecular FormulaC31H28S4
Molecular Weight528.83 g/mol
Exact Mass528.11
IUPAC Name6-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
SMILESCCc1cc2c3cc(C)sc3c3cc4c(cc3c2s1)c1sc(CC)cc1c1cc(C(C)(C)C)sc14
InChIInChI=1S/C31H28S4/c1-7-16-10-19-18-9-15(3)32-27(18)21-12-24-23(13-22(21)28(19)33-16)29-20(11-17(8-2)34-29)25-14-26(31(4,5)6)35-30(24)25/h9-14H,7-8H2,1-6H3
InChIKeyPKMNNBFNLYAMCX-UHFFFAOYSA-N
XLogP11.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
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
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
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
4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 134451270
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c3cc(C)sc3c3cc4c(cc3c2s1)c1sc(CC)cc1c1cc(C(C)(C)C)sc14.
What is the InChIKey of 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?
The InChIKey is PKMNNBFNLYAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28S4/c1-7-16-10-19-18-9-15(3)32-27(18)21-12-24-23(13-22(21)28(19)33-16)29-20(11-17(8-2)34-29)25-14-26(31(4,5)6)35-30(24)25/h9-14H,7-8H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 528.83 g/mol, XLogP of 11.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145347051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).