2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

C51H39N3 — CID 176825115

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 176825115) has the molecular formula C51H39N3 and a molecular weight of 725.08 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 176825115
• Molecular Formula: C51H39N3
• Molecular Weight: 725.08 g/mol
• Exact Mass: 724.51
• IUPAC Name: 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3cccc(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])C5(c7c([2H])c([2H])c([2H])c([2H])c7-6)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C5([2H])[2H])c4[2H])c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H39N3/c1-4-16-35(17-5-1)48-52-49(36-18-6-2-7-19-36)54-50(53-48)45-26-9-8-24-42(45)41-23-15-22-39(33-41)37-20-14-21-38(32-37)40-28-29-44-43-25-10-11-27-46(43)51(47(44)34-40)30-12-3-13-31-51/h1-2,4-11,14-29,32-34H,3,12-13,30-31H2/i1D,2D,3D2,4D,5D,6D,7D,10D,11D,12D2,13D2,14D,16D,17D,18D,19D,20D,21D,25D,27D,28D,29D,30D2,31D2,32D,34D
• InChIKey: KLZKFUBOXZTEFA-ZAOIEKHVSA-N
• XLogP: 13.10
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.08
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine (CID 176825115) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-c3cccc(-c4c([2H])c([2H])c([2H])c(-c5c([2H])c([2H])c6c(c5[2H])C5(c7c([2H])c([2H])c([2H])c([2H])c7-6)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C5([2H])[2H])c4[2H])c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?

The InChIKey is KLZKFUBOXZTEFA-ZAOIEKHVSA-N. The full InChI is InChI=1S/C51H39N3/c1-4-16-35(17-5-1)48-52-49(36-18-6-2-7-19-36)54-50(53-48)45-26-9-8-24-42(45)41-23-15-22-39(33-41)37-20-14-21-38(32-37)40-28-29-44-43-25-10-11-27-46(43)51(47(44)34-40)30-12-3-13-31-51/h1-2,4-11,14-29,32-34H,3,12-13,30-31H2/i1D,2D,3D2,4D,5D,6D,7D,10D,11D,12D2,13D2,14D,16D,17D,18D,19D,20D,21D,25D,27D,28D,29D,30D2,31D2,32D,34D.

What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine?

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 725.08 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2-[3-[2,3,4,6-tetradeuterio-5-(1,1,1',2,2,3,3,3',4',5,5,5',6,6,6',7',8'-heptadecadeuteriospiro[cyclohexane-4,9'-fluorene]-2'-yl)phenyl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 176825115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).