2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole

C46H34N4O — CID 155416684

IUPAC2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole
SMILESC1=CCC(c2cc(-c3nc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6cccnc6)c5)cc4o3)nc(C3C=CC=CC3)n2)C=C1
InChIInChI=1S/C46H34N4O/c1-4-13-31(14-5-1)34-19-11-22-37(26-34)40-27-39(36-21-10-20-35(25-36)38-23-12-24-47-30-38)28-43-44(40)50-46(51-43)42-29-41(32-15-6-2-7-16-32)48-45(49-42)33-17-8-3-9-18-33/h1-15,17,19-30,32-33H,16,18H2
InChIKeyFLSPIWWKPYDBEX-UHFFFAOYSA-N
MW658.81 g/mol
LogP11.55
Rot. Bonds7

About 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole

2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole (PubChem CID 155416684) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole
PubChem CID155416684
Molecular FormulaC46H34N4O
Molecular Weight658.81 g/mol
Exact Mass658.27
IUPAC Name2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole
SMILESC1=CCC(c2cc(-c3nc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6cccnc6)c5)cc4o3)nc(C3C=CC=CC3)n2)C=C1
InChIInChI=1S/C46H34N4O/c1-4-13-31(14-5-1)34-19-11-22-37(26-34)40-27-39(36-21-10-20-35(25-36)38-23-12-24-47-30-38)28-43-44(40)50-46(51-43)42-29-41(32-15-6-2-7-16-32)48-45(49-42)33-17-8-3-9-18-33/h1-15,17,19-30,32-33H,16,18H2
InChIKeyFLSPIWWKPYDBEX-UHFFFAOYSA-N
XLogP11.55
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-6-pyridin-3-yl-1,3-benzoxazole
CID 153310215
2-phenyl-4-(3-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 137473260
2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248
4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473226
2-(4-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;2-[3,5-di(carbazol-9-yl)phenyl]-4,6-dipyridin-3-yl-1,3-benzoxazole;2-(2,6-diphenylpyrimidin-4-yl)-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;6-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 159949573
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 137473254
1,2-bis(ethenyl)benzene;2,3-bis(ethenyl)naphthalene;2-cyclohexa-2,4-dien-1-yl-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)pyrimidine;4-naphthalen-2-yl-2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 158533996
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
3-(3,5-diphenylphenyl)pyridine
CID 141411458

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole (CID 155416684) is 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole is C1=CCC(c2cc(-c3nc4c(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6cccnc6)c5)cc4o3)nc(C3C=CC=CC3)n2)C=C1.
What is the InChIKey of 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole?
The InChIKey is FLSPIWWKPYDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O/c1-4-13-31(14-5-1)34-19-11-22-37(26-34)40-27-39(36-21-10-20-35(25-36)38-23-12-24-47-30-38)28-43-44(40)50-46(51-43)42-29-41(32-15-6-2-7-16-32)48-45(49-42)33-17-8-3-9-18-33/h1-15,17,19-30,32-33H,16,18H2.
What are the key properties of 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole?
2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole has a molecular weight of 658.81 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(cyclohexa-2,4-dien-1-yl)pyrimidin-4-yl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 155416684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).