ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine

C55H40N2O — CID 145291455

IUPACethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine
SMILESC=C.c1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccccc4C54Cc5ccccc5OCc5ccccc54)cc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C53H36N2O.C2H4/c1-2-15-37(16-3-1)48-32-49(55-52(54-48)43-23-12-19-35-14-4-7-20-41(35)43)38-30-28-36(29-31-38)42-22-13-26-47-51(42)44-21-8-10-25-46(44)53(47)33-39-17-6-11-27-50(39)56-34-40-18-5-9-24-45(40)53;1-2/h1-32H,33-34H2;1-2H2
InChIKeyMELUFEICYKJIHP-UHFFFAOYSA-N
MW744.94 g/mol
LogP13.55
Rot. Bonds4

About ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine

ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine (PubChem CID 145291455) has the molecular formula C55H40N2O and a molecular weight of 744.94 g/mol. Its IUPAC name is ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine.

Molecular Properties

Compound Nameethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine
PubChem CID145291455
Molecular FormulaC55H40N2O
Molecular Weight744.94 g/mol
Exact Mass744.31
IUPAC Nameethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine
SMILESC=C.c1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccccc4C54Cc5ccccc5OCc5ccccc54)cc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C53H36N2O.C2H4/c1-2-15-37(16-3-1)48-32-49(55-52(54-48)43-23-12-19-35-14-4-7-20-41(35)43)38-30-28-36(29-31-38)42-22-13-26-47-51(42)44-21-8-10-25-46(44)53(47)33-39-17-6-11-27-50(39)56-34-40-18-5-9-24-45(40)53;1-2/h1-32H,33-34H2;1-2H2
InChIKeyMELUFEICYKJIHP-UHFFFAOYSA-N
XLogP13.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(7'-isocyano-9,9'-spirobi[fluorene]-4'-yl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 162776169
2-naphthalen-1-yl-4,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 129265535
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
2-[4-(6H-benzo[c]chromen-10-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyridine
CID 169281865
5-[4-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluorene-4-carbonitrile
CID 162775821
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261218
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771

Frequently Asked Questions

What is the IUPAC name of ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine?
The IUPAC name of ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine (CID 145291455) is ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine.
What is the SMILES notation for ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine?
The canonical SMILES for ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine is C=C.c1ccc(-c2cc(-c3ccc(-c4cccc5c4-c4ccccc4C54Cc5ccccc5OCc5ccccc54)cc3)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine?
The InChIKey is MELUFEICYKJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O.C2H4/c1-2-15-37(16-3-1)48-32-49(55-52(54-48)43-23-12-19-35-14-4-7-20-41(35)43)38-30-28-36(29-31-38)42-22-13-26-47-51(42)44-21-8-10-25-46(44)53(47)33-39-17-6-11-27-50(39)56-34-40-18-5-9-24-45(40)53;1-2/h1-32H,33-34H2;1-2H2.
What are the key properties of ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine?
ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine has a molecular weight of 744.94 g/mol, XLogP of 13.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[6,12-dihydrobenzo[c][2]benzoxocine-11,9'-fluorene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 145291455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).