1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene

C29H46 — CID 173287320

IUPAC1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene
SMILESCC(C)(C)C1=CC(C(C)(C)C)CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1
InChIInChI=1S/C29H46/c1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)13-21-16-24(28(7,8)9)19-25(17-21)29(10,11)12/h14-16,18-19,25H,13,17H2,1-12H3
InChIKeyQAQMPQZJPYHRRC-UHFFFAOYSA-N
MW394.69 g/mol
LogP8.79
Rot. Bonds2

About 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene

1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene (PubChem CID 173287320) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene
PubChem CID173287320
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene
SMILESCC(C)(C)C1=CC(C(C)(C)C)CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1
InChIInChI=1S/C29H46/c1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)13-21-16-24(28(7,8)9)19-25(17-21)29(10,11)12/h14-16,18-19,25H,13,17H2,1-12H3
InChIKeyQAQMPQZJPYHRRC-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene (CID 173287320) is 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene is CC(C)(C)C1=CC(C(C)(C)C)CC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)=C1.
What is the InChIKey of 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene?
The InChIKey is QAQMPQZJPYHRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46/c1-26(2,3)22-14-20(15-23(18-22)27(4,5)6)13-21-16-24(28(7,8)9)19-25(17-21)29(10,11)12/h14-16,18-19,25H,13,17H2,1-12H3.
What are the key properties of 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene?
1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene has a molecular weight of 394.69 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)methyl]benzene is sourced from PubChem (CID 173287320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).