2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

C50H62S2 — CID 140768442

IUPAC2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESCCCCCCCCCCCCc1c2sc3cc4ccccc4cc3c2c(CCCCCCCCCCCC)c2sc3cc4ccccc4cc3c12
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-31-41-47-43-33-37-27-23-25-29-39(37)35-45(43)52-50(47)42(32-22-20-18-16-14-12-10-8-6-4-2)48-44-34-38-28-24-26-30-40(38)36-46(44)51-49(41)48/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyVYTCVQFEFQWTJU-UHFFFAOYSA-N
MW727.18 g/mol
LogP17.66
Rot. Bonds22

About 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (PubChem CID 140768442) has the molecular formula C50H62S2 and a molecular weight of 727.18 g/mol. Its IUPAC name is 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
PubChem CID140768442
Molecular FormulaC50H62S2
Molecular Weight727.18 g/mol
Exact Mass726.43
IUPAC Name2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESCCCCCCCCCCCCc1c2sc3cc4ccccc4cc3c2c(CCCCCCCCCCCC)c2sc3cc4ccccc4cc3c12
InChIInChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-31-41-47-43-33-37-27-23-25-29-39(37)35-45(43)52-50(47)42(32-22-20-18-16-14-12-10-8-6-4-2)48-44-34-38-28-24-26-30-40(38)36-46(44)51-49(41)48/h23-30,33-36H,3-22,31-32H2,1-2H3
InChIKeyVYTCVQFEFQWTJU-UHFFFAOYSA-N
XLogP17.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.18
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene with MolForge

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Related Compounds

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CID 126491864
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CID 58411035
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CID 122204756
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CID 70836998
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CID 87963246
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CID 141370235
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Frequently Asked Questions

What is the IUPAC name of 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The IUPAC name of 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (CID 140768442) is 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is CCCCCCCCCCCCc1c2sc3cc4ccccc4cc3c2c(CCCCCCCCCCCC)c2sc3cc4ccccc4cc3c12.
What is the InChIKey of 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The InChIKey is VYTCVQFEFQWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62S2/c1-3-5-7-9-11-13-15-17-19-21-31-41-47-43-33-37-27-23-25-29-39(37)35-45(43)52-50(47)42(32-22-20-18-16-14-12-10-8-6-4-2)48-44-34-38-28-24-26-30-40(38)36-46(44)51-49(41)48/h23-30,33-36H,3-22,31-32H2,1-2H3.
What are the key properties of 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene has a molecular weight of 727.18 g/mol, XLogP of 17.66, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 140768442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).