2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine

C79H46N2 — CID 58814316

IUPAC2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C79H46N2/c1-10-28-62-50(19-1)51-20-2-11-29-63(51)77(62)68-34-16-7-25-56(68)59-40-37-47(43-71(59)77)74-46-75(48-38-41-60-57-26-8-17-35-69(57)78(72(60)44-48)64-30-12-3-21-52(64)53-22-4-13-31-65(53)78)81-76(80-74)49-39-42-61-58-27-9-18-36-70(58)79(73(61)45-49)66-32-14-5-23-54(66)55-24-6-15-33-67(55)79/h1-46H
InChIKeyLCHWRCPZGPNRFA-UHFFFAOYSA-N
MW1023.25 g/mol
LogP18.51
Rot. Bonds3

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

2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine (PubChem CID 58814316) has the molecular formula C79H46N2 and a molecular weight of 1023.25 g/mol. Its IUPAC name is 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine
PubChem CID58814316
Molecular FormulaC79H46N2
Molecular Weight1023.25 g/mol
Exact Mass1022.37
IUPAC Name2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
InChIInChI=1S/C79H46N2/c1-10-28-62-50(19-1)51-20-2-11-29-63(51)77(62)68-34-16-7-25-56(68)59-40-37-47(43-71(59)77)74-46-75(48-38-41-60-57-26-8-17-35-69(57)78(72(60)44-48)64-30-12-3-21-52(64)53-22-4-13-31-65(53)78)81-76(80-74)49-39-42-61-58-27-9-18-36-70(58)79(73(61)45-49)66-32-14-5-23-54(66)55-24-6-15-33-67(55)79/h1-46H
InChIKeyLCHWRCPZGPNRFA-UHFFFAOYSA-N
XLogP18.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.25
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The IUPAC name of 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine (CID 58814316) is 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The canonical SMILES for 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21.
What is the InChIKey of 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
The InChIKey is LCHWRCPZGPNRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H46N2/c1-10-28-62-50(19-1)51-20-2-11-29-63(51)77(62)68-34-16-7-25-56(68)59-40-37-47(43-71(59)77)74-46-75(48-38-41-60-57-26-8-17-35-69(57)78(72(60)44-48)64-30-12-3-21-52(64)53-22-4-13-31-65(53)78)81-76(80-74)49-39-42-61-58-27-9-18-36-70(58)79(73(61)45-49)66-32-14-5-23-54(66)55-24-6-15-33-67(55)79/h1-46H.
What are the key properties of 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine?
2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine has a molecular weight of 1023.25 g/mol, XLogP of 18.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine is sourced from PubChem (CID 58814316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).