2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile

C112H66N6O2 — CID 167178085

About 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile

2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile (PubChem CID 167178085) has the molecular formula C112H66N6O2 and a molecular weight of 1527.80 g/mol. Its IUPAC name is 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
• PubChem CID: 167178085
• Molecular Formula: C112H66N6O2
• Molecular Weight: 1527.80 g/mol
• Exact Mass: 1526.52
• IUPAC Name: 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5cc(-c6cccc7ccccc67)nc(-c6ccc7c(c6)C6(c8cc(-c9ccccc9C#N)ccc8O7)c7ccccc7-c7ccccc76)n5)cc4)c2O3)cc1
• InChI: InChI=1S/C112H66N6O2/c113-67-81-28-8-10-33-84(81)72-47-45-70(46-48-72)77-53-56-107-97(61-77)112(95-43-19-15-38-89(95)90-39-16-20-44-96(90)112)100-64-83(103-65-102(116-109(117-103)75-26-5-2-6-27-75)79-32-21-31-76(59-79)69-23-3-1-4-24-69)60-92(108(100)120-107)73-49-51-74(52-50-73)101-66-104(91-40-22-30-71-25-7-12-35-86(71)91)118-110(115-101)80-55-58-106-99(63-80)111(93-41-17-13-36-87(93)88-37-14-18-42-94(88)111)98-62-78(54-57-105(98)119-106)85-34-11-9-29-82(85)68-114/h1-66H
• InChIKey: CZKMBOSTTPBPFC-UHFFFAOYSA-N
• XLogP: 27.44
• TPSA: 117.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.80
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile (CID 167178085) is 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5cc(-c6cccc7ccccc67)nc(-c6ccc7c(c6)C6(c8cc(-c9ccccc9C#N)ccc8O7)c7ccccc7-c7ccccc76)n5)cc4)c2O3)cc1.

What is the InChIKey of 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile?

The InChIKey is CZKMBOSTTPBPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H66N6O2/c113-67-81-28-8-10-33-84(81)72-47-45-70(46-48-72)77-53-56-107-97(61-77)112(95-43-19-15-38-89(95)90-39-16-20-44-96(90)112)100-64-83(103-65-102(116-109(117-103)75-26-5-2-6-27-75)79-32-21-31-76(59-79)69-23-3-1-4-24-69)60-92(108(100)120-107)73-49-51-74(52-50-73)101-66-104(91-40-22-30-71-25-7-12-35-86(71)91)118-110(115-101)80-55-58-106-99(63-80)111(93-41-17-13-36-87(93)88-37-14-18-42-94(88)111)98-62-78(54-57-105(98)119-106)85-34-11-9-29-82(85)68-114/h1-66H.

What are the key properties of 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile?

2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile has a molecular weight of 1527.80 g/mol, XLogP of 27.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5'-[4-[2-[7'-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]-6-naphthalen-1-ylpyrimidin-4-yl]phenyl]-7'-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile is sourced from PubChem (CID 167178085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).