1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

C58H35N5 — CID 177267864

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 177267864) has the molecular formula C58H35N5 and a molecular weight of 818.05 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177267864
• Molecular Formula: C58H35N5
• Molecular Weight: 818.05 g/mol
• Exact Mass: 817.39
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)n1
• InChI: InChI=1S/C58H35N5/c1-8-22-47-39(15-1)40-16-2-9-23-48(40)58(47)49-24-10-3-17-41(49)42-34-33-38(35-50(42)58)36-29-31-37(32-30-36)55-59-56(62-51-25-11-4-18-43(51)44-19-5-12-26-52(44)62)61-57(60-55)63-53-27-13-6-20-45(53)46-21-7-14-28-54(46)63/h1-35H/i4D,5D,6D,7D,11D,12D,13D,14D,18D,19D,20D,21D,25D,26D,27D,28D
• InChIKey: FBXJNQUJAOMTTN-HXOVKTSOSA-N
• XLogP: 13.74
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.05
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 177267864) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)nc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)n1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is FBXJNQUJAOMTTN-HXOVKTSOSA-N. The full InChI is InChI=1S/C58H35N5/c1-8-22-47-39(15-1)40-16-2-9-23-48(40)58(47)49-24-10-3-17-41(49)42-34-33-38(35-50(42)58)36-29-31-37(32-30-36)55-59-56(62-51-25-11-4-18-43(51)44-19-5-12-26-52(44)62)61-57(60-55)63-53-27-13-6-20-45(53)46-21-7-14-28-54(46)63/h1-35H/i4D,5D,6D,7D,11D,12D,13D,14D,18D,19D,20D,21D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 818.05 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177267864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).