bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate

C100H170O4S2 — CID 175963124

IUPACbis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc3c(cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c4c(CC(CCCCCCCC)CCCCCCCCCC)c(CC(CCCCCCCC)CCCCCCCCCC)sc43)cc2c2sccc12
InChIInChI=1S/C100H170O4S2/c1-9-17-25-33-41-45-53-58-66-83(65-57-49-37-29-21-13-5)75-93-95(76-84(67-59-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2)106-98-91-78-87-79-92(99(101)103-81-85(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)89-73-74-105-97(89)90(87)77-88(91)80-94(96(93)98)100(102)104-82-86(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-74,77-80,83-86H,9-72,75-76,81-82H2,1-8H3
InChIKeyYWZNYNWMIHHSGF-UHFFFAOYSA-N
MW1500.59 g/mol
LogP35.41
Rot. Bonds74

About bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate

bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate (PubChem CID 175963124) has the molecular formula C100H170O4S2 and a molecular weight of 1500.59 g/mol. Its IUPAC name is bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate.

Molecular Properties

Compound Namebis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
PubChem CID175963124
Molecular FormulaC100H170O4S2
Molecular Weight1500.59 g/mol
Exact Mass1499.25
IUPAC Namebis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc3c(cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c4c(CC(CCCCCCCC)CCCCCCCCCC)c(CC(CCCCCCCC)CCCCCCCCCC)sc43)cc2c2sccc12
InChIInChI=1S/C100H170O4S2/c1-9-17-25-33-41-45-53-58-66-83(65-57-49-37-29-21-13-5)75-93-95(76-84(67-59-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2)106-98-91-78-87-79-92(99(101)103-81-85(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)89-73-74-105-97(89)90(87)77-88(91)80-94(96(93)98)100(102)104-82-86(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-74,77-80,83-86H,9-72,75-76,81-82H2,1-8H3
InChIKeyYWZNYNWMIHHSGF-UHFFFAOYSA-N
XLogP35.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds74
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.59
LogP ≤ 535.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate with MolForge

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Related Compounds

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CID 138983328
2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
CID 138963475
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CID 58098946
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
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CID 172687156
9-(2-hexyldecyl)-3,8,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaene
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Frequently Asked Questions

What is the IUPAC name of bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate?
The IUPAC name of bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate (CID 175963124) is bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate.
What is the SMILES notation for bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate?
The canonical SMILES for bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2cc3c(cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c4c(CC(CCCCCCCC)CCCCCCCCCC)c(CC(CCCCCCCC)CCCCCCCCCC)sc43)cc2c2sccc12.
What is the InChIKey of bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate?
The InChIKey is YWZNYNWMIHHSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H170O4S2/c1-9-17-25-33-41-45-53-58-66-83(65-57-49-37-29-21-13-5)75-93-95(76-84(67-59-50-38-30-22-14-6)68-60-54-46-42-34-26-18-10-2)106-98-91-78-87-79-92(99(101)103-81-85(69-61-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)89-73-74-105-97(89)90(87)77-88(91)80-94(96(93)98)100(102)104-82-86(70-62-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-74,77-80,83-86H,9-72,75-76,81-82H2,1-8H3.
What are the key properties of bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate?
bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate has a molecular weight of 1500.59 g/mol, XLogP of 35.41, 74 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate is sourced from PubChem (CID 175963124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).