28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile

C86H40N10 — CID 146513081

About 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile

28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile (PubChem CID 146513081) has the molecular formula C86H40N10 and a molecular weight of 1213.34 g/mol. Its IUPAC name is 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile
• PubChem CID: 146513081
• Molecular Formula: C86H40N10
• Molecular Weight: 1213.34 g/mol
• Exact Mass: 1212.34
• IUPAC Name: 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile
• SMILES: N#Cc1nc2c3cc(-c4ccc5c6c7c(cc8c6n(c5c4)-c4ccccc4C84c5ccccc5-c5ccccc54)c4ccccc4c4nc(C#N)c(C#N)nc47)ccc3c3c(cc4c5c3c3ccccc3n5-c3ccccc3C43c4ccccc4-c4ccccc43)c2nc1C#N
• InChI: InChI=1S/C86H40N10/c87-41-67-68(42-88)93-81-58-40-66-83-77(54-23-7-14-30-71(54)95(83)72-31-15-12-28-63(72)86(66)61-26-10-5-20-50(61)51-21-6-11-27-62(51)86)75(58)52-35-33-45(37-57(52)80(81)92-67)46-34-36-55-74(38-46)96-73-32-16-13-29-64(73)85(59-24-8-3-18-48(59)49-19-4-9-25-60(49)85)65-39-56-47-17-1-2-22-53(47)79-82(76(56)78(55)84(65)96)94-70(44-90)69(43-89)91-79/h1-40H
• InChIKey: JRSCXNMGJBHFLU-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 156.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.34
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile?

The IUPAC name of 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile (CID 146513081) is 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile.

What is the SMILES notation for 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile?

The canonical SMILES for 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile is N#Cc1nc2c3cc(-c4ccc5c6c7c(cc8c6n(c5c4)-c4ccccc4C84c5ccccc5-c5ccccc54)c4ccccc4c4nc(C#N)c(C#N)nc47)ccc3c3c(cc4c5c3c3ccccc3n5-c3ccccc3C43c4ccccc4-c4ccccc43)c2nc1C#N.

What is the InChIKey of 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile?

The InChIKey is JRSCXNMGJBHFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H40N10/c87-41-67-68(42-88)93-81-58-40-66-83-77(54-23-7-14-30-71(54)95(83)72-31-15-12-28-63(72)86(66)61-26-10-5-20-50(61)51-21-6-11-27-62(51)86)75(58)52-35-33-45(37-57(52)80(81)92-67)46-34-36-55-74(38-46)96-73-32-16-13-29-64(73)85(59-24-8-3-18-48(59)49-19-4-9-25-60(49)85)65-39-56-47-17-1-2-22-53(47)79-82(76(56)78(55)84(65)96)94-70(44-90)69(43-89)91-79/h1-40H.

What are the key properties of 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile?

28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile has a molecular weight of 1213.34 g/mol, XLogP of 18.89, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(11,12-dicyanospiro[10,13,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3(8),4,6,9,11,13,15,17(32),19,21,23,26,28,30-pentadecaene-18,9'-fluorene]-6-yl)spiro[4,7,25-triazaoctacyclo[15.14.1.02,15.03,8.09,14.019,24.025,32.026,31]dotriaconta-1,3,5,7,9,11,13,15,17(32),19,21,23,26(31),27,29-pentadecaene-18,9'-fluorene]-5,6-dicarbonitrile is sourced from PubChem (CID 146513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).