2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile

C43H25N5 — CID 129258665

About 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile

2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 129258665) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 129258665
• Molecular Formula: C43H25N5
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.21
• IUPAC Name: 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(C#N)c1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2ccccn2)cc1
• InChI: InChI=1S/C43H25N5/c44-26-29-10-9-11-30(27-45)41(29)28-19-21-31(22-20-28)47-37-16-5-3-14-34(37)32-12-1-2-13-33(32)35-23-24-39-42(43(35)47)36-15-4-6-17-38(36)48(39)40-18-7-8-25-46-40/h1-25H
• InChIKey: AQWGOZFRRPCNLL-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 68.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile (CID 129258665) is 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2ccccn2)cc1.

What is the InChIKey of 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is AQWGOZFRRPCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c44-26-29-10-9-11-30(27-45)41(29)28-19-21-31(22-20-28)47-37-16-5-3-14-34(37)32-12-1-2-13-33(32)35-23-24-39-42(43(35)47)36-15-4-6-17-38(36)48(39)40-18-7-8-25-46-40/h1-25H.

What are the key properties of 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile?

2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 611.71 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 129258665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).