24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile

C44H25N5 — CID 146180185

About 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile

24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile (PubChem CID 146180185) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile.

Molecular Properties

• Compound Name: 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile
• PubChem CID: 146180185
• Molecular Formula: C44H25N5
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.21
• IUPAC Name: 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cccc(C#N)c6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C44H25N5/c45-26-28-18-20-32(21-19-28)47-37-17-8-7-15-35(37)40-38(47)24-22-33-34-23-25-39-41(44(34)49(43(33)40)31-13-5-2-6-14-31)36-16-9-10-29(27-46)42(36)48(39)30-11-3-1-4-12-30/h1-25H
• InChIKey: WCSDSXQQNKPHIH-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 62.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile?

The IUPAC name of 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile (CID 146180185) is 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile.

What is the SMILES notation for 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile?

The canonical SMILES for 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile is N#Cc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6cccc(C#N)c6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile?

The InChIKey is WCSDSXQQNKPHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5/c45-26-28-18-20-32(21-19-28)47-37-17-8-7-15-35(37)40-38(47)24-22-33-34-23-25-39-41(44(34)49(43(33)40)31-13-5-2-6-14-31)36-16-9-10-29(27-46)42(36)48(39)30-11-3-1-4-12-30/h1-25H.

What are the key properties of 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile?

24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile has a molecular weight of 623.72 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-cyanophenyl)-6,15-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-8-carbonitrile is sourced from PubChem (CID 146180185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).