26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

C54H32N4 — CID 89063886

About 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 89063886) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
• PubChem CID: 89063886
• Molecular Formula: C54H32N4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.26
• IUPAC Name: 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
• SMILES: C1=Cc2c(c3ccccc3c3nc4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6c6nc8c9ccccc9c9ccccc9c8n76)ccc5n4c23)CC1
• InChI: InChI=1S/C54H32N4/c1-7-19-39-33(13-1)35-15-3-9-21-41(35)51-49(39)55-53-43-23-11-5-17-37(43)45-29-31(25-27-47(45)57(51)53)32-26-28-48-46(30-32)38-18-6-12-24-44(38)54-56-50-40-20-8-2-14-34(40)36-16-4-10-22-42(36)52(50)58(48)54/h1-3,5-15,17-30H,4,16H2
• InChIKey: XFDWVBIRUTZPKP-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?

The IUPAC name of 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (CID 89063886) is 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.

What is the SMILES notation for 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?

The canonical SMILES for 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is C1=Cc2c(c3ccccc3c3nc4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6c6nc8c9ccccc9c9ccccc9c8n76)ccc5n4c23)CC1.

What is the InChIKey of 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?

The InChIKey is XFDWVBIRUTZPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-7-19-39-33(13-1)35-15-3-9-21-41(35)51-49(39)55-53-43-23-11-5-17-37(43)45-29-31(25-27-47(45)57(51)53)32-26-28-48-46(30-32)38-18-6-12-24-44(38)54-56-50-40-20-8-2-14-34(40)36-16-4-10-22-42(36)52(50)58(48)54/h1-3,5-15,17-30H,4,16H2.

What are the key properties of 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?

26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 736.88 g/mol, XLogP of 13.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3(8),4,9,11,13,16,18,20,22,24(29),25,27-tridecaen-26-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 89063886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).