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(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene

C26H40 — CID 6314509

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
SMILESCC(C)(C)C1=C/C(=C2/C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C26H40/c1-23(2,3)17-13-19(21(15-17)25(7,8)9)20-14-18(24(4,5)6)16-22(20)26(10,11)12/h13-16H,1-12H3/b20-19+
InChIKeyPHCRQOBFVKBWTL-FMQUCBEESA-N
MW352.61 g/mol
LogP8.20
Rot. Bonds

About (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene

(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene (PubChem CID 6314509) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene.

Molecular Properties

Compound Name(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
PubChem CID6314509
Molecular FormulaC26H40
Molecular Weight352.61 g/mol
Exact Mass352.31
IUPAC Name(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
SMILESCC(C)(C)C1=C/C(=C2/C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1
InChIInChI=1S/C26H40/c1-23(2,3)17-13-19(21(15-17)25(7,8)9)20-14-18(24(4,5)6)16-22(20)26(10,11)12/h13-16H,1-12H3/b20-19+
InChIKeyPHCRQOBFVKBWTL-FMQUCBEESA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene?
The IUPAC name of (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene (CID 6314509) is (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene.
What is the SMILES notation for (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene?
The canonical SMILES for (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene is CC(C)(C)C1=C/C(=C2/C=C(C(C)(C)C)C=C2C(C)(C)C)C(C(C)(C)C)=C1.
What is the InChIKey of (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene?
The InChIKey is PHCRQOBFVKBWTL-FMQUCBEESA-N. The full InChI is InChI=1S/C26H40/c1-23(2,3)17-13-19(21(15-17)25(7,8)9)20-14-18(24(4,5)6)16-22(20)26(10,11)12/h13-16H,1-12H3/b20-19+.
What are the key properties of (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene?
(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene has a molecular weight of 352.61 g/mol, XLogP of 8.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene is sourced from PubChem (CID 6314509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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