2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

C48H39N3 — CID 176825233

About 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176825233) has the molecular formula C48H39N3 and a molecular weight of 668.93 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 176825233
• Molecular Formula: C48H39N3
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.38
• IUPAC Name: 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3ccc4c(c3)C(C)(C)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)c([2H])c1C21C([2H])([2H])CCCC1([2H])[2H]
• InChI: InChI=1S/C48H39N3/c1-47(2)41-28-33(34-21-24-39-36-18-10-11-19-40(36)48(43(39)29-34)26-12-5-13-27-48)20-23-37(41)38-25-22-35(30-42(38)47)46-50-44(31-14-6-3-7-15-31)49-45(51-46)32-16-8-4-9-17-32/h3-4,6-11,14-25,28-30H,5,12-13,26-27H2,1-2H3/i10D,11D,18D,19D,21D,24D,26D2,27D2,29D
• InChIKey: GYWHWLMQNAKWGP-DLPSYKKISA-N
• XLogP: 12.08
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 176825233) is 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3ccc4c(c3)C(C)(C)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)c([2H])c1C21C([2H])([2H])CCCC1([2H])[2H].

What is the InChIKey of 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is GYWHWLMQNAKWGP-DLPSYKKISA-N. The full InChI is InChI=1S/C48H39N3/c1-47(2)41-28-33(34-21-24-39-36-18-10-11-19-40(36)48(43(39)29-34)26-12-5-13-27-48)20-23-37(41)38-25-22-35(30-42(38)47)46-50-44(31-14-6-3-7-15-31)49-45(51-46)32-16-8-4-9-17-32/h3-4,6-11,14-25,28-30H,5,12-13,26-27H2,1-2H3/i10D,11D,18D,19D,21D,24D,26D2,27D2,29D.

What are the key properties of 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 668.93 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176825233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).