13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione

C65H116S4 — CID 57309074

IUPAC13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
SMILESC=C(CCCCCCCCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCCCCCCCC)(C(=S)CC(=C)CCCCCCCCCCCC)C(=S)CC(=C)CCCCCCCCCCCC
InChIInChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-57(5)53-61(66)65(62(67)54-58(6)50-46-42-38-34-30-26-22-18-14-10-2,63(68)55-59(7)51-47-43-39-35-31-27-23-19-15-11-3)64(69)56-60(8)52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3
InChIKeyAPRHDNJOXVOWQG-UHFFFAOYSA-N
MW1025.91 g/mol
LogP24.48
Rot. Bonds56

About 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione

13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione (PubChem CID 57309074) has the molecular formula C65H116S4 and a molecular weight of 1025.91 g/mol. Its IUPAC name is 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione.

Molecular Properties

Compound Name13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
PubChem CID57309074
Molecular FormulaC65H116S4
Molecular Weight1025.91 g/mol
Exact Mass1024.80
IUPAC Name13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione
SMILESC=C(CCCCCCCCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCCCCCCCC)(C(=S)CC(=C)CCCCCCCCCCCC)C(=S)CC(=C)CCCCCCCCCCCC
InChIInChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-57(5)53-61(66)65(62(67)54-58(6)50-46-42-38-34-30-26-22-18-14-10-2,63(68)55-59(7)51-47-43-39-35-31-27-23-19-15-11-3)64(69)56-60(8)52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3
InChIKeyAPRHDNJOXVOWQG-UHFFFAOYSA-N
XLogP24.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.91
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The IUPAC name of 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione (CID 57309074) is 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione.
What is the SMILES notation for 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The canonical SMILES for 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione is C=C(CCCCCCCCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCCCCCCCC)(C(=S)CC(=C)CCCCCCCCCCCC)C(=S)CC(=C)CCCCCCCCCCCC.
What is the InChIKey of 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
The InChIKey is APRHDNJOXVOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H116S4/c1-9-13-17-21-25-29-33-37-41-45-49-57(5)53-61(66)65(62(67)54-58(6)50-46-42-38-34-30-26-22-18-14-10-2,63(68)55-59(7)51-47-43-39-35-31-27-23-19-15-11-3)64(69)56-60(8)52-48-44-40-36-32-28-24-20-16-12-4/h5-56H2,1-4H3.
What are the key properties of 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione?
13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione has a molecular weight of 1025.91 g/mol, XLogP of 24.48, 56 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,19-dimethylidene-16,16-bis(3-methylidenepentadecanethioyl)hentriacontane-15,17-dithione is sourced from PubChem (CID 57309074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).