2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine

C57H43N7 — CID 164818888

About 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine

2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164818888) has the molecular formula C57H43N7 and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 164818888
• Molecular Formula: C57H43N7
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.36
• IUPAC Name: 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)cc3C43C4CC5CC(C4)CC3C5)n2)cc1
• InChI: InChI=1S/C57H43N7/c1-5-14-37(15-6-1)51-59-52(38-16-7-2-8-17-38)62-55(61-51)42-25-27-47-46(33-42)45-26-24-41(34-48(45)57(47)43-29-35-28-36(31-43)32-44(57)30-35)49-22-13-23-50(58-49)56-63-53(39-18-9-3-10-19-39)60-54(64-56)40-20-11-4-12-21-40/h1-27,33-36,43-44H,28-32H2
• InChIKey: PQGMMFLCYYAMLR-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine (CID 164818888) is 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)n5)cc3C43C4CC5CC(C4)CC3C5)n2)cc1.

What is the InChIKey of 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is PQGMMFLCYYAMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N7/c1-5-14-37(15-6-1)51-59-52(38-16-7-2-8-17-38)62-55(61-51)42-25-27-47-46(33-42)45-26-24-41(34-48(45)57(47)43-29-35-28-36(31-43)32-44(57)30-35)49-22-13-23-50(58-49)56-63-53(39-18-9-3-10-19-39)60-54(64-56)40-20-11-4-12-21-40/h1-27,33-36,43-44H,28-32H2.

What are the key properties of 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine?

2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 826.02 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164818888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).