2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine

C64H48N2 — CID 59722197

IUPAC2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(42-19-5-2-6-20-42)66-62(65-58)45-29-32-52-53(37-45)61(44-28-31-49-47-22-10-12-26-55(47)64(57(49)39-44)35-15-16-36-64)51-24-8-7-23-50(51)60(52)43-27-30-48-46-21-9-11-25-54(46)63(56(48)38-43)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2
InChIKeyZPDMUDCRYUZDNB-UHFFFAOYSA-N
MW845.10 g/mol
LogP16.80
Rot. Bonds5

About 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine

2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine (PubChem CID 59722197) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine
PubChem CID59722197
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(42-19-5-2-6-20-42)66-62(65-58)45-29-32-52-53(37-45)61(44-28-31-49-47-22-10-12-26-55(47)64(57(49)39-44)35-15-16-36-64)51-24-8-7-23-50(51)60(52)43-27-30-48-46-21-9-11-25-54(46)63(56(48)38-43)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2
InChIKeyZPDMUDCRYUZDNB-UHFFFAOYSA-N
XLogP16.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine (CID 59722197) is 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)n2)cc1.
What is the InChIKey of 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine?
The InChIKey is ZPDMUDCRYUZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(42-19-5-2-6-20-42)66-62(65-58)45-29-32-52-53(37-45)61(44-28-31-49-47-22-10-12-26-55(47)64(57(49)39-44)35-15-16-36-64)51-24-8-7-23-50(51)60(52)43-27-30-48-46-21-9-11-25-54(46)63(56(48)38-43)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2.
What are the key properties of 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine?
2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 845.10 g/mol, XLogP of 16.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 59722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).