6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile

C54H33N3O — CID 146362571

IUPAC6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C54H33N3O/c55-34-35-22-28-47-51(30-35)58-52-32-41(27-29-48(52)54(47)45-20-9-7-18-43(45)44-19-8-10-21-46(44)54)37-25-23-36(24-26-37)40-16-11-17-42(31-40)50-33-49(38-12-3-1-4-13-38)56-53(57-50)39-14-5-2-6-15-39/h1-33H
InChIKeyOKUDKRIQVPVYBB-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.15
Rot. Bonds5

About 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile

6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile (PubChem CID 146362571) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile.

Molecular Properties

Compound Name6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
PubChem CID146362571
Molecular FormulaC54H33N3O
Molecular Weight739.88 g/mol
Exact Mass739.26
IUPAC Name6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C54H33N3O/c55-34-35-22-28-47-51(30-35)58-52-32-41(27-29-48(52)54(47)45-20-9-7-18-43(45)44-19-8-10-21-46(44)54)37-25-23-36(24-26-37)40-16-11-17-42(31-40)50-33-49(38-12-3-1-4-13-38)56-53(57-50)39-14-5-2-6-15-39/h1-33H
InChIKeyOKUDKRIQVPVYBB-UHFFFAOYSA-N
XLogP13.15
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-[2-[3-[6'-cyano-4-[3-[4-[6-[3-(6'-cyanospiro[fluorene-9,9'-xanthene]-3'-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 163794326
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
4,6-bis(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(2-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 157164289
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
6'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile;6'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 161402624
4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476262

Frequently Asked Questions

What is the IUPAC name of 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile?
The IUPAC name of 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile (CID 146362571) is 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile.
What is the SMILES notation for 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile?
The canonical SMILES for 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile is N#Cc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile?
The InChIKey is OKUDKRIQVPVYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c55-34-35-22-28-47-51(30-35)58-52-32-41(27-29-48(52)54(47)45-20-9-7-18-43(45)44-19-8-10-21-46(44)54)37-25-23-36(24-26-37)40-16-11-17-42(31-40)50-33-49(38-12-3-1-4-13-38)56-53(57-50)39-14-5-2-6-15-39/h1-33H.
What are the key properties of 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile?
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile has a molecular weight of 739.88 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile is sourced from PubChem (CID 146362571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).