3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene

C30H34 — CID 19801249

IUPAC3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene
SMILESCC(C)(C)C1(Cc2ccccc2)c2ccc3c(c21)C3(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34/c1-27(2,3)29(19-21-13-9-7-10-14-21)23-17-18-24-26(25(23)29)30(24,28(4,5)6)20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3
InChIKeyBALNYOGHXYLYRX-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.46
Rot. Bonds4

About 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene

3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene (PubChem CID 19801249) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene.

Molecular Properties

Compound Name3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene
PubChem CID19801249
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene
SMILESCC(C)(C)C1(Cc2ccccc2)c2ccc3c(c21)C3(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C30H34/c1-27(2,3)29(19-21-13-9-7-10-14-21)23-17-18-24-26(25(23)29)30(24,28(4,5)6)20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3
InChIKeyBALNYOGHXYLYRX-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene?
The IUPAC name of 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene (CID 19801249) is 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene.
What is the SMILES notation for 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene?
The canonical SMILES for 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene is CC(C)(C)C1(Cc2ccccc2)c2ccc3c(c21)C3(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene?
The InChIKey is BALNYOGHXYLYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-27(2,3)29(19-21-13-9-7-10-14-21)23-17-18-24-26(25(23)29)30(24,28(4,5)6)20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3.
What are the key properties of 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene?
3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene has a molecular weight of 394.60 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibenzyl-3,8-ditert-butyltricyclo[5.1.0.02,4]octa-1(7),2(4),5-triene is sourced from PubChem (CID 19801249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).