4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine

C48H34N2O — CID 146343140

IUPAC4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3cccc4c3Oc3ccccc3Cc3ccccc3-c3ccccc3C4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H34N2O/c1-3-16-33(17-4-1)44-32-45(50-48(49-44)34-18-5-2-6-19-34)42-27-13-12-26-41(42)43-28-15-23-38-31-36-21-8-11-25-40(36)39-24-10-7-20-35(39)30-37-22-9-14-29-46(37)51-47(38)43/h1-29,32H,30-31H2
InChIKeyKWZRJDMFNXJADD-UHFFFAOYSA-N
MW654.81 g/mol
LogP12.10
Rot. Bonds4

About 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine

4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 146343140) has the molecular formula C48H34N2O and a molecular weight of 654.81 g/mol. Its IUPAC name is 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID146343140
Molecular FormulaC48H34N2O
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC Name4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3cccc4c3Oc3ccccc3Cc3ccccc3-c3ccccc3C4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H34N2O/c1-3-16-33(17-4-1)44-32-45(50-48(49-44)34-18-5-2-6-19-34)42-27-13-12-26-41(42)43-28-15-23-38-31-36-21-8-11-25-40(36)39-24-10-7-20-35(39)30-37-22-9-14-29-46(37)51-47(38)43/h1-29,32H,30-31H2
InChIKeyKWZRJDMFNXJADD-UHFFFAOYSA-N
XLogP12.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

2-phenyl-4-triphenylen-2-yl-6-(9H-xanthen-4-yl)-1,3,5-triazine
CID 88923619
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388366
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-4'-yl-2-pyridinyl)pyrimidine
CID 130379985
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947317
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
2-phenyl-4,6-bis[2-[2-(4-phenylphenyl)phenyl]phenyl]pyrimidine;4-phenyl-2,6-bis[2-(4-phenylphenyl)phenyl]pyrimidine
CID 158882806

Frequently Asked Questions

What is the IUPAC name of 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine (CID 146343140) is 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3-c3cccc4c3Oc3ccccc3Cc3ccccc3-c3ccccc3C4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is KWZRJDMFNXJADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O/c1-3-16-33(17-4-1)44-32-45(50-48(49-44)34-18-5-2-6-19-34)42-27-13-12-26-41(42)43-28-15-23-38-31-36-21-8-11-25-40(36)39-24-10-7-20-35(39)30-37-22-9-14-29-46(37)51-47(38)43/h1-29,32H,30-31H2.
What are the key properties of 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine?
4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 654.81 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(15-oxapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(27),2,4,6,9(14),10,12,16,18,20,23,25-dodecaen-13-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 146343140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).