2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene

C32H26S4 — CID 102136906

IUPAC2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene
SMILESCCCc1c2cc3sc4ccccc4sc3cc2c(CCC)c2cc3sc4ccccc4sc3cc12
InChIInChI=1S/C32H26S4/c1-3-9-19-21-15-29-31(35-27-13-7-5-11-25(27)33-29)17-23(21)20(10-4-2)24-18-32-30(16-22(19)24)34-26-12-6-8-14-28(26)36-32/h5-8,11-18H,3-4,9-10H2,1-2H3
InChIKeyCIFRXCIWCRNQDH-UHFFFAOYSA-N
MW538.83 g/mol
LogP11.88
Rot. Bonds4

About 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene

2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene (PubChem CID 102136906) has the molecular formula C32H26S4 and a molecular weight of 538.83 g/mol. Its IUPAC name is 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene.

Molecular Properties

Compound Name2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene
PubChem CID102136906
Molecular FormulaC32H26S4
Molecular Weight538.83 g/mol
Exact Mass538.09
IUPAC Name2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene
SMILESCCCc1c2cc3sc4ccccc4sc3cc2c(CCC)c2cc3sc4ccccc4sc3cc12
InChIInChI=1S/C32H26S4/c1-3-9-19-21-15-29-31(35-27-13-7-5-11-25(27)33-29)17-23(21)20(10-4-2)24-18-32-30(16-22(19)24)34-26-12-6-8-14-28(26)36-32/h5-8,11-18H,3-4,9-10H2,1-2H3
InChIKeyCIFRXCIWCRNQDH-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene?
The IUPAC name of 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene (CID 102136906) is 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene.
What is the SMILES notation for 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene?
The canonical SMILES for 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene is CCCc1c2cc3sc4ccccc4sc3cc2c(CCC)c2cc3sc4ccccc4sc3cc12.
What is the InChIKey of 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene?
The InChIKey is CIFRXCIWCRNQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26S4/c1-3-9-19-21-15-29-31(35-27-13-7-5-11-25(27)33-29)17-23(21)20(10-4-2)24-18-32-30(16-22(19)24)34-26-12-6-8-14-28(26)36-32/h5-8,11-18H,3-4,9-10H2,1-2H3.
What are the key properties of 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene?
2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene has a molecular weight of 538.83 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene is sourced from PubChem (CID 102136906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).