6-(2-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 146180219

About 6-(2-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-(2-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 146180219) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 6-(2-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-(2-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: 146180219
• Molecular Formula: C44H25N5
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.21
• IUPAC Name: 6-(2-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#Cc1ccc2c(c1)c1c(ccc3c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c31)n2-c1ccccc1C#N
• InChI: InChI=1S/C44H25N5/c45-26-28-19-22-38-35(25-28)42-40(49(38)36-17-9-7-11-29(36)27-46)24-21-33-32-20-23-39-41(43(32)48(44(33)42)31-14-5-2-6-15-31)34-16-8-10-18-37(34)47(39)30-12-3-1-4-13-30/h1-25H
• InChIKey: RZYFEDDTPXHGIH-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-(2-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-(2-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 146180219) is 6-(2-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-(2-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-(2-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#Cc1ccc2c(c1)c1c(ccc3c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c31)n2-c1ccccc1C#N.

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

What are the key properties of 6-(2-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-(2-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-(2-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 146180219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).