1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene

C43H68 — CID 159432157

IUPAC1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene
SMILESCC(C)(C)C1=CC2=C(C=C(C(C)(C)C)C2)C1.CC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24.C14H22.C13H22/c1-15(2,3)13-7-11-9-14(16(4,5)6)10-12(11)8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7,10H,8-9H2,1-6H3;7-10H,1-6H3;7-8H,9H2,1-6H3
InChIKeyLRCQCVJMNNVBLK-UHFFFAOYSA-N
MW585.02 g/mol
LogP13.65
Rot. Bonds

About 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene

1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene (PubChem CID 159432157) has the molecular formula C43H68 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene
PubChem CID159432157
Molecular FormulaC43H68
Molecular Weight585.02 g/mol
Exact Mass584.53
IUPAC Name1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene
SMILESCC(C)(C)C1=CC2=C(C=C(C(C)(C)C)C2)C1.CC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24.C14H22.C13H22/c1-15(2,3)13-7-11-9-14(16(4,5)6)10-12(11)8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7,10H,8-9H2,1-6H3;7-10H,1-6H3;7-8H,9H2,1-6H3
InChIKeyLRCQCVJMNNVBLK-UHFFFAOYSA-N
XLogP13.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene 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 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene?
The IUPAC name of 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene (CID 159432157) is 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene.
What is the SMILES notation for 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene?
The canonical SMILES for 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene is CC(C)(C)C1=CC2=C(C=C(C(C)(C)C)C2)C1.CC(C)(C)C1=CC=C(C(C)(C)C)C1.CC(C)(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene?
The InChIKey is LRCQCVJMNNVBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24.C14H22.C13H22/c1-15(2,3)13-7-11-9-14(16(4,5)6)10-12(11)8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6/h7,10H,8-9H2,1-6H3;7-10H,1-6H3;7-8H,9H2,1-6H3.
What are the key properties of 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene?
1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene has a molecular weight of 585.02 g/mol, XLogP of 13.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;1,4-ditert-butylcyclopenta-1,3-diene;2,5-ditert-butyl-1,4-dihydropentalene is sourced from PubChem (CID 159432157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).