2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine

C59H40N4O — CID 167364470

About 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine

2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 167364470) has the molecular formula C59H40N4O and a molecular weight of 821.00 g/mol. Its IUPAC name is 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167364470
• Molecular Formula: C59H40N4O
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.32
• IUPAC Name: 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1nc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3cc(-c4ccccc4-c4cccc(-c5cnccc5C)c4)ccc32)nc(-c2ccccc2-c2ccccc2)n1
• InChI: InChI=1S/C59H40N4O/c1-37-31-32-60-36-50(37)41-18-14-17-40(33-41)45-20-6-7-21-46(45)42-27-30-54-56(35-42)64-55-26-13-12-25-53(55)59(54)51-24-11-10-22-47(51)49-34-43(28-29-52(49)59)57-61-38(2)62-58(63-57)48-23-9-8-19-44(48)39-15-4-3-5-16-39/h3-36H,1-2H3
• InChIKey: JPNNKSVKWLLSPD-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine (CID 167364470) is 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine is Cc1nc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3cc(-c4ccccc4-c4cccc(-c5cnccc5C)c4)ccc32)nc(-c2ccccc2-c2ccccc2)n1.

What is the InChIKey of 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

The InChIKey is JPNNKSVKWLLSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4O/c1-37-31-32-60-36-50(37)41-18-14-17-40(33-41)45-20-6-7-21-46(45)42-27-30-54-56(35-42)64-55-26-13-12-25-53(55)59(54)51-24-11-10-22-47(51)49-34-43(28-29-52(49)59)57-61-38(2)62-58(63-57)48-23-9-8-19-44(48)39-15-4-3-5-16-39/h3-36H,1-2H3.

What are the key properties of 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine?

2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 821.00 g/mol, XLogP of 14.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167364470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).