6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile

C26H30N2 — CID 12857182

IUPAC6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile
SMILESCC(C)(C)c1cc2c(C#N)c(c1)CCc1cc(C(C)(C)C)cc(c1C#N)CC2
InChIInChI=1S/C26H30N2/c1-25(2,3)21-11-17-7-9-19-13-22(26(4,5)6)14-20(24(19)16-28)10-8-18(12-21)23(17)15-27/h11-14H,7-10H2,1-6H3
InChIKeyJXWBNCIHFGJHMP-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.91
Rot. Bonds

About 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile

6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile (PubChem CID 12857182) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile.

Molecular Properties

Compound Name6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile
PubChem CID12857182
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile
SMILESCC(C)(C)c1cc2c(C#N)c(c1)CCc1cc(C(C)(C)C)cc(c1C#N)CC2
InChIInChI=1S/C26H30N2/c1-25(2,3)21-11-17-7-9-19-13-22(26(4,5)6)14-20(24(19)16-28)10-8-18(12-21)23(17)15-27/h11-14H,7-10H2,1-6H3
InChIKeyJXWBNCIHFGJHMP-UHFFFAOYSA-N
XLogP5.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile?
The IUPAC name of 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile (CID 12857182) is 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile.
What is the SMILES notation for 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile?
The canonical SMILES for 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile is CC(C)(C)c1cc2c(C#N)c(c1)CCc1cc(C(C)(C)C)cc(c1C#N)CC2.
What is the InChIKey of 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile?
The InChIKey is JXWBNCIHFGJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2/c1-25(2,3)21-11-17-7-9-19-13-22(26(4,5)6)14-20(24(19)16-28)10-8-18(12-21)23(17)15-27/h11-14H,7-10H2,1-6H3.
What are the key properties of 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile?
6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile has a molecular weight of 370.54 g/mol, XLogP of 5.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-ditert-butyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-15,16-dicarbonitrile is sourced from PubChem (CID 12857182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).