5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile

C50H33N3 — CID 166796526

IUPAC5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
SMILESC=Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(C2=CC=CC3C2c2ccc(C#N)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C50H33N3/c1-2-37-47(34-14-5-3-6-15-34)52-49(36-16-7-4-8-17-36)53-48(37)35-27-25-33(26-28-35)38-20-13-23-44-46(38)41-29-24-32(31-51)30-45(41)50(44)42-21-11-9-18-39(42)40-19-10-12-22-43(40)50/h2-30,44,46H,1H2
InChIKeyKOEPVGVQWDZCCP-UHFFFAOYSA-N
MW675.84 g/mol
LogP11.67
Rot. Bonds5

About 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile

5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile (PubChem CID 166796526) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
PubChem CID166796526
Molecular FormulaC50H33N3
Molecular Weight675.84 g/mol
Exact Mass675.27
IUPAC Name5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile
SMILESC=Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(C2=CC=CC3C2c2ccc(C#N)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C50H33N3/c1-2-37-47(34-14-5-3-6-15-34)52-49(36-16-7-4-8-17-36)53-48(37)35-27-25-33(26-28-35)38-20-13-23-44-46(38)41-29-24-32(31-51)30-45(41)50(44)42-21-11-9-18-39(42)40-19-10-12-22-43(40)50/h2-30,44,46H,1H2
InChIKeyKOEPVGVQWDZCCP-UHFFFAOYSA-N
XLogP11.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
CID 163587443
6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]-2-carbonitrile
CID 162776189
2-[3-(5-phenylspiro[6a,11b-dihydrobenzo[g]fluorene-7,9'-fluorene]-9-yl)phenyl]pyridine-4-carbonitrile
CID 144924958
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile
CID 134317886
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
7'-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440637
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759
4-[4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?
The IUPAC name of 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile (CID 166796526) is 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile.
What is the SMILES notation for 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?
The canonical SMILES for 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile is C=Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc(C2=CC=CC3C2c2ccc(C#N)cc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?
The InChIKey is KOEPVGVQWDZCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-2-37-47(34-14-5-3-6-15-34)52-49(36-16-7-4-8-17-36)53-48(37)35-27-25-33(26-28-35)38-20-13-23-44-46(38)41-29-24-32(31-51)30-45(41)50(44)42-21-11-9-18-39(42)40-19-10-12-22-43(40)50/h2-30,44,46H,1H2.
What are the key properties of 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile?
5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile has a molecular weight of 675.84 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-ethenyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-carbonitrile is sourced from PubChem (CID 166796526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).