4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

C102H62N6O2 — CID 159371573

About 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (PubChem CID 159371573) has the molecular formula C102H62N6O2 and a molecular weight of 1403.66 g/mol. Its IUPAC name is 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
• PubChem CID: 159371573
• Molecular Formula: C102H62N6O2
• Molecular Weight: 1403.66 g/mol
• Exact Mass: 1402.49
• IUPAC Name: 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)cc1.N#Cc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc32)cc1
• InChI: InChI=1S/C54H33N3O.C48H29N3O/c55-34-35-25-27-36(28-26-35)41-18-11-22-46-51(41)43-17-7-8-20-44(43)54(46)45-21-9-10-24-50(45)58-52-42(19-12-23-47(52)54)37-29-31-39(32-30-37)49-33-48(38-13-3-1-4-14-38)56-53(57-49)40-15-5-2-6-16-40;49-30-31-25-27-32(28-26-31)35-18-11-22-40-45(35)36-17-7-8-20-38(36)48(40)39-21-9-10-24-44(39)52-46-37(19-12-23-41(46)48)43-29-42(33-13-3-1-4-14-33)50-47(51-43)34-15-5-2-6-16-34/h1-33H;1-29H
• InChIKey: LJUSFBPFCGMYFL-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 117.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1403.66
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?

The IUPAC name of 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (CID 159371573) is 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

What is the SMILES notation for 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?

The canonical SMILES for 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is N#Cc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)cc1.N#Cc1ccc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cccc32)cc1.

What is the InChIKey of 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?

The InChIKey is LJUSFBPFCGMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O.C48H29N3O/c55-34-35-25-27-36(28-26-35)41-18-11-22-46-51(41)43-17-7-8-20-44(43)54(46)45-21-9-10-24-50(45)58-52-42(19-12-23-47(52)54)37-29-31-39(32-30-37)49-33-48(38-13-3-1-4-14-38)56-53(57-49)40-15-5-2-6-16-40;49-30-31-25-27-32(28-26-31)35-18-11-22-40-45(35)36-17-7-8-20-38(36)48(40)39-21-9-10-24-44(39)52-46-37(19-12-23-41(46)48)43-29-42(33-13-3-1-4-14-33)50-47(51-43)34-15-5-2-6-16-34/h1-33H;1-29H.

What are the key properties of 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?

4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile has a molecular weight of 1403.66 g/mol, XLogP of 24.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is sourced from PubChem (CID 159371573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).