6,15-didodecyl-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

C40H54O2S2 — CID 102125683

IUPAC6,15-didodecyl-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
SMILESCCCCCCCCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCCCCCCCC)sc14
InChIInChI=1S/C40H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35-37(41)31-28-34-32(27-33(31)39(35)43-29)38(42)36-26-30(44-40(34)36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyXFIZBDOWLQMBQS-UHFFFAOYSA-N
MW631.00 g/mol
LogP12.95
Rot. Bonds22

About 6,15-didodecyl-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-didodecyl-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 102125683) has the molecular formula C40H54O2S2 and a molecular weight of 631.00 g/mol. Its IUPAC name is 6,15-didodecyl-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-didodecyl-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 CID102125683
Molecular FormulaC40H54O2S2
Molecular Weight631.00 g/mol
Exact Mass630.36
IUPAC Name6,15-didodecyl-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
SMILESCCCCCCCCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCCCCCCCC)sc14
InChIInChI=1S/C40H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35-37(41)31-28-34-32(27-33(31)39(35)43-29)38(42)36-26-30(44-40(34)36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyXFIZBDOWLQMBQS-UHFFFAOYSA-N
XLogP12.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,15-didodecyl-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

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Frequently Asked Questions

What is the IUPAC name of 6,15-didodecyl-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-didodecyl-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 102125683) is 6,15-didodecyl-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-didodecyl-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-didodecyl-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 CCCCCCCCCCCCc1cc2c(=O)c3cc4c(cc3c2s1)c(=O)c1cc(CCCCCCCCCCCC)sc14.
What is the InChIKey of 6,15-didodecyl-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 XFIZBDOWLQMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-35-37(41)31-28-34-32(27-33(31)39(35)43-29)38(42)36-26-30(44-40(34)36)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 6,15-didodecyl-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-didodecyl-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 631.00 g/mol, XLogP of 12.95, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-didodecyl-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 102125683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).