2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine

C44H27ClN6 — CID 118688189

About 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine

2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine (PubChem CID 118688189) has the molecular formula C44H27ClN6 and a molecular weight of 675.20 g/mol. Its IUPAC name is 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 118688189
• Molecular Formula: C44H27ClN6
• Molecular Weight: 675.20 g/mol
• Exact Mass: 674.20
• IUPAC Name: 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine
• SMILES: Cc1nc(-c2ccccc2)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(-c4nc(Cl)nc(-c5ccccc5)n4)cccc32)n1
• InChI: InChI=1S/C44H27ClN6/c1-26-46-39(27-14-4-2-5-15-27)48-41(47-26)31-20-12-24-35-37(31)29-18-8-10-22-33(29)44(35)34-23-11-9-19-30(34)38-32(21-13-25-36(38)44)42-49-40(50-43(45)51-42)28-16-6-3-7-17-28/h2-25H,1H3
• InChIKey: CNFJBMQPFGXPPG-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.20
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine (CID 118688189) is 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine is Cc1nc(-c2ccccc2)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(-c4nc(Cl)nc(-c5ccccc5)n4)cccc32)n1.

What is the InChIKey of 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is CNFJBMQPFGXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27ClN6/c1-26-46-39(27-14-4-2-5-15-27)48-41(47-26)31-20-12-24-35-37(31)29-18-8-10-22-33(29)44(35)34-23-11-9-19-30(34)38-32(21-13-25-36(38)44)42-49-40(50-43(45)51-42)28-16-6-3-7-17-28/h2-25H,1H3.

What are the key properties of 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine?

2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 675.20 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-4'-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 118688189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).