2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine

C76H81N3 — CID 168909014

About 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 168909014) has the molecular formula C76H81N3 and a molecular weight of 1036.50 g/mol. Its IUPAC name is 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 168909014
• Molecular Formula: C76H81N3
• Molecular Weight: 1036.50 g/mol
• Exact Mass: 1035.64
• IUPAC Name: 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc42)c2cc(-c4c(C(C)(C)C)cc(C(C)(C)C)cc4C(C)(C)C)ccc2-3)c(C(C)(C)C)c1
• InChI: InChI=1S/C76H81N3/c1-70(2,3)51-42-61(72(7,8)9)65(62(43-51)73(10,11)12)48-33-36-55-56-37-34-49(66-63(74(13,14)15)44-52(71(4,5)6)45-64(66)75(16,17)18)40-59(56)76(58(55)39-48)57-32-26-25-31-53(57)54-38-35-50(41-60(54)76)69-78-67(46-27-21-19-22-28-46)77-68(79-69)47-29-23-20-24-30-47/h19-45H,1-18H3
• InChIKey: NKLGUKJEPBVXNF-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.50
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 168909014) is 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine is CC(C)(C)c1cc(C(C)(C)C)c(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc42)c2cc(-c4c(C(C)(C)C)cc(C(C)(C)C)cc4C(C)(C)C)ccc2-3)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NKLGUKJEPBVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H81N3/c1-70(2,3)51-42-61(72(7,8)9)65(62(43-51)73(10,11)12)48-33-36-55-56-37-34-49(66-63(74(13,14)15)44-52(71(4,5)6)45-64(66)75(16,17)18)40-59(56)76(58(55)39-48)57-32-26-25-31-53(57)54-38-35-50(41-60(54)76)69-78-67(46-27-21-19-22-28-46)77-68(79-69)47-29-23-20-24-30-47/h19-45H,1-18H3.

What are the key properties of 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1036.50 g/mol, XLogP of 20.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168909014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).