7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

C48H29N3 — CID 162775697

IUPAC7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C48H29N3/c49-30-31-22-24-39-40-25-23-35(28-44(40)48(43(39)26-31)41-20-9-7-18-37(41)38-19-8-10-21-42(38)48)34-16-11-17-36(27-34)46-29-45(32-12-3-1-4-13-32)50-47(51-46)33-14-5-2-6-15-33/h1-29H
InChIKeyFYBIHGKXYXHTFG-UHFFFAOYSA-N
MW647.78 g/mol
LogP11.36
Rot. Bonds4

About 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 162775697) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID162775697
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2
InChIInChI=1S/C48H29N3/c49-30-31-22-24-39-40-25-23-35(28-44(40)48(43(39)26-31)41-20-9-7-18-37(41)38-19-8-10-21-42(38)48)34-16-11-17-36(27-34)46-29-45(32-12-3-1-4-13-32)50-47(51-46)33-14-5-2-6-15-33/h1-29H
InChIKeyFYBIHGKXYXHTFG-UHFFFAOYSA-N
XLogP11.36
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146538977
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608

Frequently Asked Questions

What is the IUPAC name of 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 162775697) is 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-2.
What is the InChIKey of 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is FYBIHGKXYXHTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c49-30-31-22-24-39-40-25-23-35(28-44(40)48(43(39)26-31)41-20-9-7-18-37(41)38-19-8-10-21-42(38)48)34-16-11-17-36(27-34)46-29-45(32-12-3-1-4-13-32)50-47(51-46)33-14-5-2-6-15-33/h1-29H.
What are the key properties of 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 647.78 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 162775697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).