3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile

C59H52N6 — CID 176623100

About 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile

3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 176623100) has the molecular formula C59H52N6 and a molecular weight of 845.11 g/mol. Its IUPAC name is 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• PubChem CID: 176623100
• Molecular Formula: C59H52N6
• Molecular Weight: 845.11 g/mol
• Exact Mass: 844.43
• IUPAC Name: 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3nc(C45CCCC(CCC4)C5)nc(C45CC6CC(CC(C6)C4)C5)n3)c2)c1
• InChI: InChI=1S/C59H52N6/c60-36-38-11-8-14-42(30-38)43-21-23-51(65-49-19-6-4-17-45(49)46-22-24-52-53(54(46)65)47-18-5-7-20-50(47)64(52)44-15-2-1-3-16-44)48(31-43)55-61-56(58-25-9-12-37(32-58)13-10-26-58)63-57(62-55)59-33-39-27-40(34-59)29-41(28-39)35-59/h1-8,11,14-24,30-31,37,39-41H,9-10,12-13,25-29,32-35H2
• InChIKey: QJPCHRQQWNFYTK-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.11
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The IUPAC name of 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (CID 176623100) is 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3nc(C45CCCC(CCC4)C5)nc(C45CC6CC(CC(C6)C4)C5)n3)c2)c1.

What is the InChIKey of 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

The InChIKey is QJPCHRQQWNFYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N6/c60-36-38-11-8-14-42(30-38)43-21-23-51(65-49-19-6-4-17-45(49)46-22-24-52-53(54(46)65)47-18-5-7-20-50(47)64(52)44-15-2-1-3-16-44)48(31-43)55-61-56(58-25-9-12-37(32-58)13-10-26-58)63-57(62-55)59-33-39-27-40(34-59)29-41(28-39)35-59/h1-8,11,14-24,30-31,37,39-41H,9-10,12-13,25-29,32-35H2.

What are the key properties of 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile?

3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 845.11 g/mol, XLogP of 14.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-adamantyl)-6-(1-bicyclo[3.3.1]nonanyl)-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 176623100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).