5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C64H84S4 — CID 162166139

IUPAC5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCCCC)(CCCCCCCC)c1ccsc1-3.c1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3
InChIInChI=1S/C48H74S2.C16H10S2/c1-5-9-13-17-21-25-31-47(32-26-22-18-14-10-6-2)41-29-35-49-45(41)39-38-44-40(37-43(39)47)46-42(30-36-50-46)48(44,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h29-30,35-38H,5-28,31-34H2,1-4H3;1-4,7-8H,5-6H2
InChIKeyZNDPWNOHTWXMCS-UHFFFAOYSA-N
MW981.64 g/mol
LogP22.30
Rot. Bonds28

About 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 162166139) has the molecular formula C64H84S4 and a molecular weight of 981.64 g/mol. Its IUPAC name is 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID162166139
Molecular FormulaC64H84S4
Molecular Weight981.64 g/mol
Exact Mass980.55
IUPAC Name5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCCCC)(CCCCCCCC)c1ccsc1-3.c1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3
InChIInChI=1S/C48H74S2.C16H10S2/c1-5-9-13-17-21-25-31-47(32-26-22-18-14-10-6-2)41-29-35-49-45(41)39-38-44-40(37-43(39)47)46-42(30-36-50-46)48(44,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h29-30,35-38H,5-28,31-34H2,1-4H3;1-4,7-8H,5-6H2
InChIKeyZNDPWNOHTWXMCS-UHFFFAOYSA-N
XLogP22.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.64
LogP ≤ 522.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Related Compounds

9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
4,4-dihexylindeno[1,2-b]thiophene
CID 58202963
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 102225165
3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
CID 129151125
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169
6-[7-(5-carboxypentyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexanoic acid
CID 177494231
2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene
CID 86694795
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857151
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
CID 137380529
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402

Frequently Asked Questions

What is the IUPAC name of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 162166139) is 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2sccc21)C(CCCCCCCC)(CCCCCCCC)c1ccsc1-3.c1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3.
What is the InChIKey of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is ZNDPWNOHTWXMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74S2.C16H10S2/c1-5-9-13-17-21-25-31-47(32-26-22-18-14-10-6-2)41-29-35-49-45(41)39-38-44-40(37-43(39)47)46-42(30-36-50-46)48(44,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;1-3-17-15-9(1)5-11-7-14-12(8-13(11)15)6-10-2-4-18-16(10)14/h29-30,35-38H,5-28,31-34H2,1-4H3;1-4,7-8H,5-6H2.
What are the key properties of 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 981.64 g/mol, XLogP of 22.30, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 162166139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).