17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

C28H15N7 — CID 122546268

About 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile

17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (PubChem CID 122546268) has the molecular formula C28H15N7 and a molecular weight of 449.48 g/mol. Its IUPAC name is 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• PubChem CID: 122546268
• Molecular Formula: C28H15N7
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.14
• IUPAC Name: 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
• SMILES: N#Cc1cccc(-n2c3nc4ccccc4n3c3ccc(C#N)cc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C28H15N7/c29-16-18-6-5-7-20(14-18)33-27-31-21-8-1-3-10-23(21)34(27)25-13-12-19(17-30)15-26(25)35-24-11-4-2-9-22(24)32-28(33)35/h1-15H
• InChIKey: NNBUOZKVNZDZSQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The IUPAC name of 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile (CID 122546268) is 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile.

What is the SMILES notation for 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The canonical SMILES for 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is N#Cc1cccc(-n2c3nc4ccccc4n3c3ccc(C#N)cc3n3c4ccccc4nc23)c1.

What is the InChIKey of 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

The InChIKey is NNBUOZKVNZDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N7/c29-16-18-6-5-7-20(14-18)33-27-31-21-8-1-3-10-23(21)34(27)25-13-12-19(17-30)15-26(25)35-24-11-4-2-9-22(24)32-28(33)35/h1-15H.

What are the key properties of 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile?

17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile has a molecular weight of 449.48 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-cyanophenyl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile is sourced from PubChem (CID 122546268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).