6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile

C44H25N5 — CID 146180291

About 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile

6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile (PubChem CID 146180291) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
• PubChem CID: 146180291
• Molecular Formula: C44H25N5
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.21
• IUPAC Name: 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
• SMILES: N#Cc1ccc(-n2c3ccc(C#N)cc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C44H25N5/c45-26-28-15-18-32(19-16-28)48-38-22-17-29(27-46)25-36(38)42-40(48)24-21-34-33-20-23-39-41(43(33)49(44(34)42)31-11-5-2-6-12-31)35-13-7-8-14-37(35)47(39)30-9-3-1-4-10-30/h1-25H
• InChIKey: QXHMZYPAUJDCMD-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 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile?

The IUPAC name of 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile (CID 146180291) is 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile.

What is the SMILES notation for 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile?

The canonical SMILES for 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile is N#Cc1ccc(-n2c3ccc(C#N)cc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile?

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

What are the key properties of 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile?

6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-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 6-(4-cyanophenyl)-15,24-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(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile is sourced from PubChem (CID 146180291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).