4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene

C23H28S3 — CID 167163906

IUPAC4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
SMILESCCC(C)c1cc2c3sc(C(C)C)cc3c3sc(C(C)(C)C)cc3c2s1
InChIInChI=1S/C23H28S3/c1-8-13(4)18-10-15-20-14(9-17(24-20)12(2)3)22-16(21(15)25-18)11-19(26-22)23(5,6)7/h9-13H,8H2,1-7H3
InChIKeyQLDIEFDTPQNGIO-UHFFFAOYSA-N
MW400.68 g/mol
LogP9.27
Rot. Bonds3

About 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene

4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene (PubChem CID 167163906) has the molecular formula C23H28S3 and a molecular weight of 400.68 g/mol. Its IUPAC name is 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene.

Molecular Properties

Compound Name4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
PubChem CID167163906
Molecular FormulaC23H28S3
Molecular Weight400.68 g/mol
Exact Mass400.14
IUPAC Name4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
SMILESCCC(C)c1cc2c3sc(C(C)C)cc3c3sc(C(C)(C)C)cc3c2s1
InChIInChI=1S/C23H28S3/c1-8-13(4)18-10-15-20-14(9-17(24-20)12(2)3)22-16(21(15)25-18)11-19(26-22)23(5,6)7/h9-13H,8H2,1-7H3
InChIKeyQLDIEFDTPQNGIO-UHFFFAOYSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The IUPAC name of 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene (CID 167163906) is 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene.
What is the SMILES notation for 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The canonical SMILES for 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene is CCC(C)c1cc2c3sc(C(C)C)cc3c3sc(C(C)(C)C)cc3c2s1.
What is the InChIKey of 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
The InChIKey is QLDIEFDTPQNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28S3/c1-8-13(4)18-10-15-20-14(9-17(24-20)12(2)3)22-16(21(15)25-18)11-19(26-22)23(5,6)7/h9-13H,8H2,1-7H3.
What are the key properties of 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene?
4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene has a molecular weight of 400.68 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene is sourced from PubChem (CID 167163906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).