26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene

C28H22S — CID 10786629

IUPAC26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene
SMILESCc1c2cccc1C1=C(c3cccc(c3C)CSC2)c2cccc3cccc1c23
InChIInChI=1S/C28H22S/c1-17-20-9-5-11-22(17)27-24-13-3-7-19-8-4-14-25(26(19)24)28(27)23-12-6-10-21(18(23)2)16-29-15-20/h3-14H,15-16H2,1-2H3
InChIKeyQVBAGOMKDIWTMU-UHFFFAOYSA-N
MW390.55 g/mol
LogP7.52
Rot. Bonds

About 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene

26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene (PubChem CID 10786629) has the molecular formula C28H22S and a molecular weight of 390.55 g/mol. Its IUPAC name is 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene
PubChem CID10786629
Molecular FormulaC28H22S
Molecular Weight390.55 g/mol
Exact Mass390.14
IUPAC Name26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene
SMILESCc1c2cccc1C1=C(c3cccc(c3C)CSC2)c2cccc3cccc1c23
InChIInChI=1S/C28H22S/c1-17-20-9-5-11-22(17)27-24-13-3-7-19-8-4-14-25(26(19)24)28(27)23-12-6-10-21(18(23)2)16-29-15-20/h3-14H,15-16H2,1-2H3
InChIKeyQVBAGOMKDIWTMU-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene?
The IUPAC name of 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene (CID 10786629) is 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene.
What is the SMILES notation for 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene?
The canonical SMILES for 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene is Cc1c2cccc1C1=C(c3cccc(c3C)CSC2)c2cccc3cccc1c23.
What is the InChIKey of 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene?
The InChIKey is QVBAGOMKDIWTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22S/c1-17-20-9-5-11-22(17)27-24-13-3-7-19-8-4-14-25(26(19)24)28(27)23-12-6-10-21(18(23)2)16-29-15-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene?
26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene has a molecular weight of 390.55 g/mol, XLogP of 7.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27-dimethyl-9-thiahexacyclo[15.7.1.13,7.111,15.02,16.021,25]heptacosa-1(24),2(16),3,5,7(27),11(26),12,14,17,19,21(25),22-dodecaene is sourced from PubChem (CID 10786629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).