2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide

C25H21N3 — CID 135245262

IUPAC2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccccccc(C)cc1-c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H21N3/c1-18-6-4-2-3-5-7-23(25(27)28)24(16-18)22-14-12-21(13-15-22)20-10-8-19(17-26)9-11-20/h2-16H,1H3,(H3,27,28)/b3-2-,4-2-,5-3+,6-4-,7-5+,18-6+,18-16+,23-7+,24-16-,24-23-
InChIKeyDVOKHIOJAJYMRU-SILHSSEISA-N
MW363.46 g/mol
LogP5.61
Rot. Bonds3

About 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide

2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide (PubChem CID 135245262) has the molecular formula C25H21N3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
PubChem CID135245262
Molecular FormulaC25H21N3
Molecular Weight363.46 g/mol
Exact Mass363.17
IUPAC Name2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccccccc(C)cc1-c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H21N3/c1-18-6-4-2-3-5-7-23(25(27)28)24(16-18)22-14-12-21(13-15-22)20-10-8-19(17-26)9-11-20/h2-16H,1H3,(H3,27,28)/b3-2-,4-2-,5-3+,6-4-,7-5+,18-6+,18-16+,23-7+,24-16-,24-23-
InChIKeyDVOKHIOJAJYMRU-SILHSSEISA-N
XLogP5.61
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The IUPAC name of 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide (CID 135245262) is 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide is [H]/N=C(\N)c1ccccccc(C)cc1-c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
The InChIKey is DVOKHIOJAJYMRU-SILHSSEISA-N. The full InChI is InChI=1S/C25H21N3/c1-18-6-4-2-3-5-7-23(25(27)28)24(16-18)22-14-12-21(13-15-22)20-10-8-19(17-26)9-11-20/h2-16H,1H3,(H3,27,28)/b3-2-,4-2-,5-3+,6-4-,7-5+,18-6+,18-16+,23-7+,24-16-,24-23-.
What are the key properties of 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide?
2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide has a molecular weight of 363.46 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)phenyl]-4-methylcyclodeca-1,3,5,7,9-pentaene-1-carboximidamide is sourced from PubChem (CID 135245262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).