2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C52H33N3 — CID 146631999

IUPAC2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C52H33N3/c1-2-12-34(13-3-1)35-21-27-38(28-22-35)51-54-49(37-25-23-36(24-26-37)48-20-10-11-31-53-48)33-50(55-51)39-29-30-43-42-16-6-9-19-46(42)52(47(43)32-39)44-17-7-4-14-40(44)41-15-5-8-18-45(41)52/h1-33H
InChIKeyFNHAXTYTIWDJDZ-UHFFFAOYSA-N
MW699.86 g/mol
LogP12.55
Rot. Bonds5

About 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine

2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 146631999) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
PubChem CID146631999
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1
InChIInChI=1S/C52H33N3/c1-2-12-34(13-3-1)35-21-27-38(28-22-35)51-54-49(37-25-23-36(24-26-37)48-20-10-11-31-53-48)33-50(55-51)39-29-30-43-42-16-6-9-19-46(42)52(47(43)32-39)44-17-7-4-14-40(44)41-15-5-8-18-45(41)52/h1-33H
InChIKeyFNHAXTYTIWDJDZ-UHFFFAOYSA-N
XLogP12.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
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
2-(4-methylphenyl)-4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidine
CID 130261417
4-[4-(4-pyridin-2-ylphenyl)-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]-11'-ylpyrimidin-2-yl]benzonitrile
CID 130268345
4,6-diphenyl-2-[4-[7-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]pyrimidine
CID 167177967
4-(4-methylphenyl)-6-(4-pyridin-2-ylphenyl)-2-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]-11'-ylpyrimidine
CID 130260899
2,4-diphenyl-6-[4-[6'-(4-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 167178462
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
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
4-[6-(4-pyridin-2-ylphenyl)-2-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]-11'-ylpyrimidin-4-yl]benzonitrile
CID 130268414

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The IUPAC name of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 146631999) is 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The canonical SMILES for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The InChIKey is FNHAXTYTIWDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-12-34(13-3-1)35-21-27-38(28-22-35)51-54-49(37-25-23-36(24-26-37)48-20-10-11-31-53-48)33-50(55-51)39-29-30-43-42-16-6-9-19-46(42)52(47(43)32-39)44-17-7-4-14-40(44)41-15-5-8-18-45(41)52/h1-33H.
What are the key properties of 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 699.86 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 146631999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).