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

C48H29N3 — CID 166796549

IUPAC6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile
SMILESN#Cc1cccc2c1-c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3/c49-30-36-19-12-24-43-46(36)39-28-34(25-26-42(39)48(43)40-22-9-7-20-37(40)38-21-8-10-23-41(38)48)33-17-11-18-35(27-33)45-29-44(31-13-3-1-4-14-31)50-47(51-45)32-15-5-2-6-16-32/h1-29H
InChIKeyHVVLUCJFUIQWTL-UHFFFAOYSA-N
MW647.78 g/mol
LogP11.36
Rot. Bonds4

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

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile (PubChem CID 166796549) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile
PubChem CID166796549
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile
SMILESN#Cc1cccc2c1-c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3/c49-30-36-19-12-24-43-46(36)39-28-34(25-26-42(39)48(43)40-22-9-7-20-37(40)38-21-8-10-23-41(38)48)33-17-11-18-35(27-33)45-29-44(31-13-3-1-4-14-31)50-47(51-45)32-15-5-2-6-16-32/h1-29H
InChIKeyHVVLUCJFUIQWTL-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

7'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 166796512
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
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-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;6-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-carbonitrile;4-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;3-[3-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile;4-[4-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]phenyl]benzonitrile
CID 160784718
4,6-diphenyl-2-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;4,6-diphenyl-2-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 161181534
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(2-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(3-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 159340266
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile?
The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile (CID 166796549) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile.
What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile?
The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile is N#Cc1cccc2c1-c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile?
The InChIKey is HVVLUCJFUIQWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c49-30-36-19-12-24-43-46(36)39-28-34(25-26-42(39)48(43)40-22-9-7-20-37(40)38-21-8-10-23-41(38)48)33-17-11-18-35(27-33)45-29-44(31-13-3-1-4-14-31)50-47(51-45)32-15-5-2-6-16-32/h1-29H.
What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile?
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-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 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-4-carbonitrile is sourced from PubChem (CID 166796549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).