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

C28H24O2S2 — CID 144795074

IUPAC6,17-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
SMILESCC(C)(C)c1cc2c(=O)c3c4ccc5c6sc(C(C)(C)C)cc6c(=O)c5c4ccc3c2s1
InChIInChI=1S/C28H24O2S2/c1-27(2,3)19-11-17-23(29)21-13-8-10-16-22(14(13)7-9-15(21)25(17)31-19)24(30)18-12-20(28(4,5)6)32-26(16)18/h7-12H,1-6H3
InChIKeyQDDCKACCAVQKAF-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.77
Rot. Bonds

About 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

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 (PubChem CID 144795074) has the molecular formula C28H24O2S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,17-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
PubChem CID144795074
Molecular FormulaC28H24O2S2
Molecular Weight456.63 g/mol
Exact Mass456.12
IUPAC Name6,17-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
SMILESCC(C)(C)c1cc2c(=O)c3c4ccc5c6sc(C(C)(C)C)cc6c(=O)c5c4ccc3c2s1
InChIInChI=1S/C28H24O2S2/c1-27(2,3)19-11-17-23(29)21-13-8-10-16-22(14(13)7-9-15(21)25(17)31-19)24(30)18-12-20(28(4,5)6)32-26(16)18/h7-12H,1-6H3
InChIKeyQDDCKACCAVQKAF-UHFFFAOYSA-N
XLogP7.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
4,10-ditert-butyl-7-oxa-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 134451270
9-(2,6-ditert-butyl-4-carbazol-9-ylthieno[2,3-f][1]benzothiol-8-yl)carbazole
CID 123858083
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-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
2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
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
2-amino-6-tert-butyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 91755786
2-tert-butyl-4,5-dimethoxy-1-benzothiophene
CID 20747372
2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one
CID 11747710

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c(=O)c3c4ccc5c6sc(C(C)(C)C)cc6c(=O)c5c4ccc3c2s1.
What is the InChIKey of 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?
The InChIKey is QDDCKACCAVQKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O2S2/c1-27(2,3)19-11-17-23(29)21-13-8-10-16-22(14(13)7-9-15(21)25(17)31-19)24(30)18-12-20(28(4,5)6)32-26(16)18/h7-12H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 456.63 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144795074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).