14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile

C37H37N3 — CID 126538222

IUPAC14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2cc(C#N)c(C#N)cc2CC3)cc1
InChIInChI=1S/C37H37N3/c1-36(2,3)31-10-15-33(16-11-31)40(34-17-12-32(13-18-34)37(4,5)6)35-14-9-25-7-8-26-19-29(23-38)30(24-39)21-27(26)20-28(25)22-35/h9-19,21-22H,7-8,20H2,1-6H3
InChIKeyXUBUXRIFRKRYSQ-UHFFFAOYSA-N
MW523.72 g/mol
LogP9.18
Rot. Bonds3

About 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile

14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile (PubChem CID 126538222) has the molecular formula C37H37N3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile
PubChem CID126538222
Molecular FormulaC37H37N3
Molecular Weight523.72 g/mol
Exact Mass523.30
IUPAC Name14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2cc(C#N)c(C#N)cc2CC3)cc1
InChIInChI=1S/C37H37N3/c1-36(2,3)31-10-15-33(16-11-31)40(34-17-12-32(13-18-34)37(4,5)6)35-14-9-25-7-8-26-19-29(23-38)30(24-39)21-27(26)20-28(25)22-35/h9-19,21-22H,7-8,20H2,1-6H3
InChIKeyXUBUXRIFRKRYSQ-UHFFFAOYSA-N
XLogP9.18
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile?
The IUPAC name of 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile (CID 126538222) is 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile.
What is the SMILES notation for 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile?
The canonical SMILES for 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)Cc2cc(C#N)c(C#N)cc2CC3)cc1.
What is the InChIKey of 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile?
The InChIKey is XUBUXRIFRKRYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3/c1-36(2,3)31-10-15-33(16-11-31)40(34-17-12-32(13-18-34)37(4,5)6)35-14-9-25-7-8-26-19-29(23-38)30(24-39)21-27(26)20-28(25)22-35/h9-19,21-22H,7-8,20H2,1-6H3.
What are the key properties of 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile?
14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile has a molecular weight of 523.72 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5,6-dicarbonitrile is sourced from PubChem (CID 126538222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).