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

C64H48N2 — CID 59722191

IUPAC4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(66-62(65-58)42-19-5-2-6-20-42)43-27-32-52-53(37-43)61(45-29-31-49-47-22-10-12-26-55(47)64(57(49)39-45)35-15-16-36-64)51-24-8-7-23-50(51)60(52)44-28-30-48-46-21-9-11-25-54(46)63(56(48)38-44)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2
InChIKeyQYVYNOFZDGHERT-UHFFFAOYSA-N
MW845.10 g/mol
LogP16.80
Rot. Bonds5

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

4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine (PubChem CID 59722191) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine
PubChem CID59722191
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(66-62(65-58)42-19-5-2-6-20-42)43-27-32-52-53(37-43)61(45-29-31-49-47-22-10-12-26-55(47)64(57(49)39-45)35-15-16-36-64)51-24-8-7-23-50(51)60(52)44-28-30-48-46-21-9-11-25-54(46)63(56(48)38-44)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2
InChIKeyQYVYNOFZDGHERT-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 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine (CID 59722191) is 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5ccccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The InChIKey is QYVYNOFZDGHERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-17-41(18-4-1)58-40-59(66-62(65-58)42-19-5-2-6-20-42)43-27-32-52-53(37-43)61(45-29-31-49-47-22-10-12-26-55(47)64(57(49)39-45)35-15-16-36-64)51-24-8-7-23-50(51)60(52)44-28-30-48-46-21-9-11-25-54(46)63(56(48)38-44)33-13-14-34-63/h1-12,17-32,37-40H,13-16,33-36H2.
What are the key properties of 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine?
4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-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 4-[9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 59722191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).