2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C49H38N4 — CID 163859819

About 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163859819) has the molecular formula C49H38N4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 163859819
• Molecular Formula: C49H38N4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.31
• IUPAC Name: 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C[C@@H]1C[C@@H]2CC[C@@H](C2)C12c1ccccc1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6C#N)c5)n4)c3)cccc12
• InChI: InChI=1S/C49H38N4/c1-31-26-32-24-25-39(27-32)49(31)43-22-8-7-20-42(43)45-41(21-11-23-44(45)49)35-16-10-18-37(29-35)48-52-46(33-12-3-2-4-13-33)51-47(53-48)36-17-9-15-34(28-36)40-19-6-5-14-38(40)30-50/h2-23,28-29,31-32,39H,24-27H2,1H3/t31-,32+,39+,49?/m1/s1
• InChIKey: PBMSRKHIROFAGA-CEKOFSBNSA-N
• XLogP: 11.80
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163859819) is 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1C[C@@H]2CC[C@@H](C2)C12c1ccccc1-c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6C#N)c5)n4)c3)cccc12.

What is the InChIKey of 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is PBMSRKHIROFAGA-CEKOFSBNSA-N. The full InChI is InChI=1S/C49H38N4/c1-31-26-32-24-25-39(27-32)49(31)43-22-8-7-20-42(43)45-41(21-11-23-44(45)49)35-16-10-18-37(29-35)48-52-46(33-12-3-2-4-13-33)51-47(53-48)36-17-9-15-34(28-36)40-19-6-5-14-38(40)30-50/h2-23,28-29,31-32,39H,24-27H2,1H3/t31-,32+,39+,49?/m1/s1.

What are the key properties of 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 682.87 g/mol, XLogP of 11.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).