9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene

C28H26S2 — CID 88581669

IUPAC9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
SMILESCC(C)(C)c1cc2c3ccsc3c3cc(C(C)(C)C)cc4c5ccsc5c(c1)c2c43
InChIInChI=1S/C28H26S2/c1-27(2,3)15-11-19-17-7-9-30-26(17)22-14-16(28(4,5)6)12-20-18-8-10-29-25(18)21(13-15)23(19)24(20)22/h7-14H,1-6H3
InChIKeyBCKVUJOLSFDFDB-UHFFFAOYSA-N
MW426.65 g/mol
LogP9.61
Rot. Bonds

About 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene

9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene (PubChem CID 88581669) has the molecular formula C28H26S2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene.

Molecular Properties

Compound Name9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
PubChem CID88581669
Molecular FormulaC28H26S2
Molecular Weight426.65 g/mol
Exact Mass426.15
IUPAC Name9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
SMILESCC(C)(C)c1cc2c3ccsc3c3cc(C(C)(C)C)cc4c5ccsc5c(c1)c2c43
InChIInChI=1S/C28H26S2/c1-27(2,3)15-11-19-17-7-9-30-26(17)22-14-16(28(4,5)6)12-20-18-8-10-29-25(18)21(13-15)23(19)24(20)22/h7-14H,1-6H3
InChIKeyBCKVUJOLSFDFDB-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The IUPAC name of 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene (CID 88581669) is 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene.
What is the SMILES notation for 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The canonical SMILES for 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene is CC(C)(C)c1cc2c3ccsc3c3cc(C(C)(C)C)cc4c5ccsc5c(c1)c2c43.
What is the InChIKey of 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
The InChIKey is BCKVUJOLSFDFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26S2/c1-27(2,3)15-11-19-17-7-9-30-26(17)22-14-16(28(4,5)6)12-20-18-8-10-29-25(18)21(13-15)23(19)24(20)22/h7-14H,1-6H3.
What are the key properties of 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene?
9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene has a molecular weight of 426.65 g/mol, XLogP of 9.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-ditert-butyl-3,13-dithiahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene is sourced from PubChem (CID 88581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).