2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene

C26H42S2 — CID 15272748

IUPAC2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=C(SSC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1
InChIInChI=1S/C26H42S2/c1-23(2,3)17-13-19(25(7,8)9)21(15-17)27-28-22-16-18(24(4,5)6)14-20(22)26(10,11)12/h13-14H,15-16H2,1-12H3
InChIKeySQXXKITZGMXVKS-UHFFFAOYSA-N
MW418.76 g/mol
LogP9.72
Rot. Bonds3

About 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene

2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene (PubChem CID 15272748) has the molecular formula C26H42S2 and a molecular weight of 418.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene
PubChem CID15272748
Molecular FormulaC26H42S2
Molecular Weight418.76 g/mol
Exact Mass418.27
IUPAC Name2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=C(SSC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1
InChIInChI=1S/C26H42S2/c1-23(2,3)17-13-19(25(7,8)9)21(15-17)27-28-22-16-18(24(4,5)6)14-20(22)26(10,11)12/h13-14H,15-16H2,1-12H3
InChIKeySQXXKITZGMXVKS-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.76
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene?
The IUPAC name of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene (CID 15272748) is 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene.
What is the SMILES notation for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene?
The canonical SMILES for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene is CC(C)(C)C1=CC(C(C)(C)C)=C(SSC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1.
What is the InChIKey of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene?
The InChIKey is SQXXKITZGMXVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42S2/c1-23(2,3)17-13-19(25(7,8)9)21(15-17)27-28-22-16-18(24(4,5)6)14-20(22)26(10,11)12/h13-14H,15-16H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene?
2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene has a molecular weight of 418.76 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)disulfanyl]cyclopenta-1,3-diene is sourced from PubChem (CID 15272748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).