3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene

C19H20Br3+ — CID 102333008

IUPAC3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(Br)C=C1Br
InChIInChI=1S/C19H20Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9,14H,1-5H3/q+1
InChIKeyPFLMGJFKRZPRPU-UHFFFAOYSA-N
MW488.08 g/mol
LogP7.30
Rot. Bonds

About 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene

3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene (PubChem CID 102333008) has the molecular formula C19H20Br3+ and a molecular weight of 488.08 g/mol. Its IUPAC name is 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
PubChem CID102333008
Molecular FormulaC19H20Br3+
Molecular Weight488.08 g/mol
Exact Mass484.91
IUPAC Name3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(Br)C=C1Br
InChIInChI=1S/C19H20Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9,14H,1-5H3/q+1
InChIKeyPFLMGJFKRZPRPU-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The IUPAC name of 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene (CID 102333008) is 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(Br)C=C1Br.
What is the InChIKey of 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The InChIKey is PFLMGJFKRZPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9,14H,1-5H3/q+1.
What are the key properties of 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene has a molecular weight of 488.08 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,5-dimethyl-6-[(2,4,6-tribromocyclohexa-2,5-dien-1-ylidene)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 102333008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).