1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene

C33H46+2 — CID 58608809

IUPAC1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene
SMILESCC(=[C+]\c1cc(C(C)(C)C)ccc1C(C)(C)C)/C(C)=[C+]/c1c(C(C)C)cccc1C(C)(C)C
InChIInChI=1S/C33H46/c1-22(2)27-15-14-16-30(33(11,12)13)28(27)20-24(4)23(3)19-25-21-26(31(5,6)7)17-18-29(25)32(8,9)10/h14-18,21-22H,1-13H3/q+2
InChIKeyBGDPALIWRWCPKW-UHFFFAOYSA-N
MW442.73 g/mol
LogP9.60
Rot. Bonds4

About 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene

1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene (PubChem CID 58608809) has the molecular formula C33H46+2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene
PubChem CID58608809
Molecular FormulaC33H46+2
Molecular Weight442.73 g/mol
Exact Mass442.36
IUPAC Name1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene
SMILESCC(=[C+]\c1cc(C(C)(C)C)ccc1C(C)(C)C)/C(C)=[C+]/c1c(C(C)C)cccc1C(C)(C)C
InChIInChI=1S/C33H46/c1-22(2)27-15-14-16-30(33(11,12)13)28(27)20-24(4)23(3)19-25-21-26(31(5,6)7)17-18-29(25)32(8,9)10/h14-18,21-22H,1-13H3/q+2
InChIKeyBGDPALIWRWCPKW-UHFFFAOYSA-N
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene?
The IUPAC name of 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene (CID 58608809) is 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene.
What is the SMILES notation for 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene?
The canonical SMILES for 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene is CC(=[C+]\c1cc(C(C)(C)C)ccc1C(C)(C)C)/C(C)=[C+]/c1c(C(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene?
The InChIKey is BGDPALIWRWCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46/c1-22(2)27-15-14-16-30(33(11,12)13)28(27)20-24(4)23(3)19-25-21-26(31(5,6)7)17-18-29(25)32(8,9)10/h14-18,21-22H,1-13H3/q+2.
What are the key properties of 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene?
1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene has a molecular weight of 442.73 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2-[4-(2-tert-butyl-6-propan-2-ylphenyl)-2,3-dimethylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 58608809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).