22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene

C28H40O2S2+2 — CID 134926060

IUPAC22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene
SMILESC[S+]1Cc2cc3cc(c2)OCCCCCCCCCCOc2cc(cc(c2)C[S+](C)C3)C1
InChIInChI=1S/C28H40O2S2/c1-31-19-23-13-25-17-27(15-23)29-11-9-7-5-3-4-6-8-10-12-30-28-16-24(20-31)14-26(18-28)22-32(2)21-25/h13-18H,3-12,19-22H2,1-2H3/q+2
InChIKeyBEFZQPKCEUWFBX-UHFFFAOYSA-N
MW472.76 g/mol
LogP6.79
Rot. Bonds

About 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene

22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene (PubChem CID 134926060) has the molecular formula C28H40O2S2+2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene.

Molecular Properties

Compound Name22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene
PubChem CID134926060
Molecular FormulaC28H40O2S2+2
Molecular Weight472.76 g/mol
Exact Mass472.25
IUPAC Name22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene
SMILESC[S+]1Cc2cc3cc(c2)OCCCCCCCCCCOc2cc(cc(c2)C[S+](C)C3)C1
InChIInChI=1S/C28H40O2S2/c1-31-19-23-13-25-17-27(15-23)29-11-9-7-5-3-4-6-8-10-12-30-28-16-24(20-31)14-26(18-28)22-32(2)21-25/h13-18H,3-12,19-22H2,1-2H3/q+2
InChIKeyBEFZQPKCEUWFBX-UHFFFAOYSA-N
XLogP6.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene with MolForge

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Related Compounds

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CID 46202197
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Frequently Asked Questions

What is the IUPAC name of 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene?
The IUPAC name of 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene (CID 134926060) is 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene.
What is the SMILES notation for 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene?
The canonical SMILES for 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene is C[S+]1Cc2cc3cc(c2)OCCCCCCCCCCOc2cc(cc(c2)C[S+](C)C3)C1.
What is the InChIKey of 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene?
The InChIKey is BEFZQPKCEUWFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2S2/c1-31-19-23-13-25-17-27(15-23)29-11-9-7-5-3-4-6-8-10-12-30-28-16-24(20-31)14-26(18-28)22-32(2)21-25/h13-18H,3-12,19-22H2,1-2H3/q+2.
What are the key properties of 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene?
22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene has a molecular weight of 472.76 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene is sourced from PubChem (CID 134926060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).