2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine

C67H46N2 — CID 58814390

IUPAC2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine
SMILESc1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C67H46N2/c1-2-14-45-36-65(35-44(45)13-1)56-22-10-7-19-50(56)53-28-25-41(31-59(53)65)62-34-63(42-26-29-54-51-20-8-11-23-57(51)66(60(54)32-42)37-46-15-3-4-16-47(46)38-66)69-64(68-62)43-27-30-55-52-21-9-12-24-58(52)67(61(55)33-43)39-48-17-5-6-18-49(48)40-67/h1-34H,35-40H2
InChIKeyBFEZIWMTOIKFLK-UHFFFAOYSA-N
MW879.12 g/mol
LogP14.67
Rot. Bonds3

About 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine

2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine (PubChem CID 58814390) has the molecular formula C67H46N2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine
PubChem CID58814390
Molecular FormulaC67H46N2
Molecular Weight879.12 g/mol
Exact Mass878.37
IUPAC Name2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine
SMILESc1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C67H46N2/c1-2-14-45-36-65(35-44(45)13-1)56-22-10-7-19-50(56)53-28-25-41(31-59(53)65)62-34-63(42-26-29-54-51-20-8-11-23-57(51)66(60(54)32-42)37-46-15-3-4-16-47(46)38-66)69-64(68-62)43-27-30-55-52-21-9-12-24-58(52)67(61(55)33-43)39-48-17-5-6-18-49(48)40-67/h1-34H,35-40H2
InChIKeyBFEZIWMTOIKFLK-UHFFFAOYSA-N
XLogP14.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine?
The IUPAC name of 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine (CID 58814390) is 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine.
What is the SMILES notation for 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine?
The canonical SMILES for 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine is c1ccc2c(c1)CC1(C2)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)nc(-c4ccc5c(c4)C4(Cc6ccccc6C4)c4ccccc4-5)n3)cc21.
What is the InChIKey of 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine?
The InChIKey is BFEZIWMTOIKFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2/c1-2-14-45-36-65(35-44(45)13-1)56-22-10-7-19-50(56)53-28-25-41(31-59(53)65)62-34-63(42-26-29-54-51-20-8-11-23-57(51)66(60(54)32-42)37-46-15-3-4-16-47(46)38-66)69-64(68-62)43-27-30-55-52-21-9-12-24-58(52)67(61(55)33-43)39-48-17-5-6-18-49(48)40-67/h1-34H,35-40H2.
What are the key properties of 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine?
2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine has a molecular weight of 879.12 g/mol, XLogP of 14.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine is sourced from PubChem (CID 58814390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).