benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide

C245H177N21O7 — CID 157188593

About benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide

benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide (PubChem CID 157188593) has the molecular formula C245H177N21O7 and a molecular weight of 3527.25 g/mol. Its IUPAC name is benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide
• PubChem CID: 157188593
• Molecular Formula: C245H177N21O7
• Molecular Weight: 3527.25 g/mol
• Exact Mass: 3524.41
• IUPAC Name: benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide
• SMILES: C1=CCCC(c2nc3c(-c4ccc(-c5cc(C6=CCCC=C6)nc(C6C=CC=CC6)n5)cc4)cccc3o2)=C1.C=C/C=C\C(=C)C(=C)/N=C(/N=C/c1ccc(-c2cccncocc2)cc1)c1ccccc1.c1ccc(-c2cc(-c3ccc(-c4cccc5ncoc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)oc5c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4cccc5oc(-c6ccccc6)nc45)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3-c3ccc4nc(-c5ccccc5)oc4c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3-c3cccc4oc(-c5ccccc5)nc34)nc(-c3ccccc3)n2)cc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/3C35H23N3O.C35H29N3O.C35H23N3O.C29H19N3O.C29H25N3O.2C6H6/c1-4-12-24(13-5-1)30-23-31(37-34(36-30)25-14-6-2-7-15-25)28-19-10-18-27(22-28)29-20-11-21-32-33(29)38-35(39-32)26-16-8-3-9-17-26;1-4-13-24(14-5-1)30-23-31(37-34(36-30)25-15-6-2-7-16-25)28-20-11-10-19-27(28)29-21-12-22-32-33(29)38-35(39-32)26-17-8-3-9-18-26;1-4-12-24(13-5-1)31-23-32(37-34(36-31)25-14-6-2-7-15-25)29-19-11-10-18-28(29)27-20-21-30-33(22-27)39-35(38-30)26-16-8-3-9-17-26;1-4-11-25(12-5-1)30-23-31(37-34(36-30)27-13-6-2-7-14-27)26-21-19-24(20-22-26)29-17-10-18-32-33(29)38-35(39-32)28-15-8-3-9-16-28;1-4-11-24(12-5-1)31-23-32(37-34(36-31)25-13-6-2-7-14-25)29-18-10-17-27(21-29)28-19-20-30-33(22-28)39-35(38-30)26-15-8-3-9-16-26;1-3-8-21(9-4-1)26-18-27(32-29(31-26)23-10-5-2-6-11-23)22-16-14-20(15-17-22)24-12-7-13-25-28(24)33-19-30-25;1-4-5-10-23(2)24(3)32-29(28-11-7-6-8-12-28)31-21-25-14-16-27(17-15-25)26-13-9-19-30-22-33-20-18-26;2*1-2-4-6-5-3-1/h3*1-23H;2-4,6-8,10-13,15,17-23,27H,1,5,9,14,16H2;1-23H;1-19H;4-22H,1-3H2;2*1-6H/b;;;;;;10-5-,19-9-,20-18-,26-13+,30-22-,31-21+,32-29+
• InChIKey: APKRPADIOAKPBK-PXMMTKADSA-N
• XLogP: 62.63
• TPSA: 361.61 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3527.25
LogP ≤ 5	62.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide?

The IUPAC name of benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide (CID 157188593) is benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide.

What is the SMILES notation for benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide?

The canonical SMILES for benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide is C1=CCCC(c2nc3c(-c4ccc(-c5cc(C6=CCCC=C6)nc(C6C=CC=CC6)n5)cc4)cccc3o2)=C1.C=C/C=C\C(=C)C(=C)/N=C(/N=C/c1ccc(-c2cccncocc2)cc1)c1ccccc1.c1ccc(-c2cc(-c3ccc(-c4cccc5ncoc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)oc5c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4cccc5oc(-c6ccccc6)nc45)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3-c3ccc4nc(-c5ccccc5)oc4c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3-c3cccc4oc(-c5ccccc5)nc34)nc(-c3ccccc3)n2)cc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide?

The InChIKey is APKRPADIOAKPBK-PXMMTKADSA-N. The full InChI is InChI=1S/3C35H23N3O.C35H29N3O.C35H23N3O.C29H19N3O.C29H25N3O.2C6H6/c1-4-12-24(13-5-1)30-23-31(37-34(36-30)25-14-6-2-7-15-25)28-19-10-18-27(22-28)29-20-11-21-32-33(29)38-35(39-32)26-16-8-3-9-17-26;1-4-13-24(14-5-1)30-23-31(37-34(36-30)25-15-6-2-7-16-25)28-20-11-10-19-27(28)29-21-12-22-32-33(29)38-35(39-32)26-17-8-3-9-18-26;1-4-12-24(13-5-1)31-23-32(37-34(36-31)25-14-6-2-7-15-25)29-19-11-10-18-28(29)27-20-21-30-33(22-27)39-35(38-30)26-16-8-3-9-17-26;1-4-11-25(12-5-1)30-23-31(37-34(36-30)27-13-6-2-7-14-27)26-21-19-24(20-22-26)29-17-10-18-32-33(29)38-35(39-32)28-15-8-3-9-16-28;1-4-11-24(12-5-1)31-23-32(37-34(36-31)25-13-6-2-7-14-25)29-18-10-17-27(21-29)28-19-20-30-33(22-28)39-35(38-30)26-15-8-3-9-16-26;1-3-8-21(9-4-1)26-18-27(32-29(31-26)23-10-5-2-6-11-23)22-16-14-20(15-17-22)24-12-7-13-25-28(24)33-19-30-25;1-4-5-10-23(2)24(3)32-29(28-11-7-6-8-12-28)31-21-25-14-16-27(17-15-25)26-13-9-19-30-22-33-20-18-26;2*1-2-4-6-5-3-1/h3*1-23H;2-4,6-8,10-13,15,17-23,27H,1,5,9,14,16H2;1-23H;1-19H;4-22H,1-3H2;2*1-6H/b;;;;;;10-5-,19-9-,20-18-,26-13+,30-22-,31-21+,32-29+;;.

What are the key properties of benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide?

benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide has a molecular weight of 3527.25 g/mol, XLogP of 62.63, 36 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-cyclohexa-1,3-dien-1-yl-4-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole;4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzoxazole;N'-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]-N-[[4-(1,3-oxazonin-7-yl)phenyl]methylidene]benzenecarboximidamide is sourced from PubChem (CID 157188593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).