6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C28H30O2S2 — CID 58224260

IUPAC6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCC)sc14
InChIInChI=1S/C28H30O2S2/c1-3-5-7-9-11-17-13-23-25(29)19-16-22-20(15-21(19)27(23)31-17)26(30)24-14-18(32-28(22)24)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyNIFFQRRCVAAPDX-UHFFFAOYSA-N
MW462.68 g/mol
LogP8.26
Rot. Bonds10

About 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224260) has the molecular formula C28H30O2S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224260
Molecular FormulaC28H30O2S2
Molecular Weight462.68 g/mol
Exact Mass462.17
IUPAC Name6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCC)sc14
InChIInChI=1S/C28H30O2S2/c1-3-5-7-9-11-17-13-23-25(29)19-16-22-20(15-21(19)27(23)31-17)26(30)24-14-18(32-28(22)24)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyNIFFQRRCVAAPDX-UHFFFAOYSA-N
XLogP8.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diindeno[2,1-b:1',2'-d]thiophene-5,7-dione
CID 13177158
2,7-Dithiophen-2-ylfluoren-9-one
CID 57407672
11,22-Dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3,5,7,13(21),14,16,18-nonaene-9,20-dione
CID 117845056
3,14,25-Trithiaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosa-1(15),2(13),4(12),6,8,10,16(24),17,19,21-decaene-5,23-dione
CID 117845069
3,14,17,28-Tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione
CID 121384551
5,20-Dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene-13,28-dione
CID 134692145
4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-dicarbaldehyde
CID 139035235
6,7,15,16-Tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224269
6,7,15,16-Tetrafluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224348
6,15-Difluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224370
6,15-Difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224410
2-[7-(5,5-Difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
CID 59601166

Frequently Asked Questions

What is the IUPAC name of 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224260) is 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is CCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCC)sc14.
What is the InChIKey of 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is NIFFQRRCVAAPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2S2/c1-3-5-7-9-11-17-13-23-25(29)19-16-22-20(15-21(19)27(23)31-17)26(30)24-14-18(32-28(22)24)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 462.68 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).