5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine

C33H18Br2N4 — CID 20769415

IUPAC5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine
SMILESBrc1cnc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ncc(Br)cn4)ccc2-3)nc1
InChIInChI=1S/C33H18Br2N4/c34-21-15-36-31(37-16-21)19-9-11-25-26-12-10-20(32-38-17-22(35)18-39-32)14-30(26)33(29(25)13-19)27-7-3-1-5-23(27)24-6-2-4-8-28(24)33/h1-18H
InChIKeyYWQDKKGJAXERHO-UHFFFAOYSA-N
MW630.34 g/mol
LogP8.47
Rot. Bonds2

About 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine

5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine (PubChem CID 20769415) has the molecular formula C33H18Br2N4 and a molecular weight of 630.34 g/mol. Its IUPAC name is 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine
PubChem CID20769415
Molecular FormulaC33H18Br2N4
Molecular Weight630.34 g/mol
Exact Mass627.99
IUPAC Name5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine
SMILESBrc1cnc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ncc(Br)cn4)ccc2-3)nc1
InChIInChI=1S/C33H18Br2N4/c34-21-15-36-31(37-16-21)19-9-11-25-26-12-10-20(32-38-17-22(35)18-39-32)14-30(26)33(29(25)13-19)27-7-3-1-5-23(27)24-6-2-4-8-28(24)33/h1-18H
InChIKeyYWQDKKGJAXERHO-UHFFFAOYSA-N
XLogP8.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.34
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9H-Fluoren-2-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 15384397
2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
2-[2-Fluoro-6-phenyl-10-(5-phenylpyrimidin-2-yl)anthracen-9-yl]-5-phenylpyrimidine
CID 90361747
4-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-N,N,6-triphenyl-1,3,5-triazin-2-amine
CID 118857387
2,4-Bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
CID 118857404
2-[5-Fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 118857411
2-(4-Methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
CID 130261104
2-[4-(Trifluoromethyl)phenyl]-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
CID 130268346
2,4-Bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridin-3-yl]-1,3,5-triazine
CID 130376290
2-(9,9-Difluoro-6-pyridin-3-ylfluoren-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271777
2-(9,9-Difluoro-6-pyrimidin-2-ylfluoren-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 134271780
2-(9,9-Difluoro-6-pyridin-2-ylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 134271784

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine?
The IUPAC name of 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine (CID 20769415) is 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine is Brc1cnc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ncc(Br)cn4)ccc2-3)nc1.
What is the InChIKey of 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine?
The InChIKey is YWQDKKGJAXERHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18Br2N4/c34-21-15-36-31(37-16-21)19-9-11-25-26-12-10-20(32-38-17-22(35)18-39-32)14-30(26)33(29(25)13-19)27-7-3-1-5-23(27)24-6-2-4-8-28(24)33/h1-18H.
What are the key properties of 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine?
5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine has a molecular weight of 630.34 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[7'-(5-bromopyrimidin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]pyrimidine is sourced from PubChem (CID 20769415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).