19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C62H36N6 — CID 87414565

About 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 87414565) has the molecular formula C62H36N6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 87414565
• Molecular Formula: C62H36N6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.30
• IUPAC Name: 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5ccccc5c5cc(-c6nc(-c7ccncc7)nc(-c7ccncc7)n6)c6ccccc6c5c43)cc21
• InChI: InChI=1S/C62H36N6/c1-3-18-46-40(13-1)49-36-50(61-66-59(37-27-31-63-32-28-37)65-60(67-61)38-29-33-64-34-30-38)41-14-2-4-19-47(41)57(49)58-56(46)48-20-8-12-24-55(48)68(58)39-25-26-45-44-17-7-11-23-53(44)62(54(45)35-39)51-21-9-5-15-42(51)43-16-6-10-22-52(43)62/h1-36H
• InChIKey: KXVRDRQEASSNBY-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 87414565) is 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5ccccc5c5cc(-c6nc(-c7ccncc7)nc(-c7ccncc7)n6)c6ccccc6c5c43)cc21.

What is the InChIKey of 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is KXVRDRQEASSNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6/c1-3-18-46-40(13-1)49-36-50(61-66-59(37-27-31-63-32-28-37)65-60(67-61)38-29-33-64-34-30-38)41-14-2-4-19-47(41)57(49)58-56(46)48-20-8-12-24-55(48)68(58)39-25-26-45-44-17-7-11-23-53(44)62(54(45)35-39)51-21-9-5-15-42(51)43-16-6-10-22-52(43)62/h1-36H.

What are the key properties of 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 865.01 g/mol, XLogP of 14.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 87414565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).