tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C136H144N8O8 — CID 157128743

About tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 157128743) has the molecular formula C136H144N8O8 and a molecular weight of 2018.70 g/mol. Its IUPAC name is tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 157128743
• Molecular Formula: C136H144N8O8
• Molecular Weight: 2018.70 g/mol
• Exact Mass: 2017.11
• IUPAC Name: tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
• SMILES: C=CCC.C=CCC.C=CCC.C=CCC.CC(C)(c1ccc(N2COc3ccccc3C2)cc1)c1ccc(N2COc3ccccc3C2)cc1.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
• InChI: InChI=1S/2C31H30N2O2.2C29H26N2O2.4C4H8/c1-31(2,25-11-15-27(16-12-25)32-19-23-7-3-5-9-29(23)34-21-32)26-13-17-28(18-14-26)33-20-24-8-4-6-10-30(24)35-22-33;1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;1-3-7-28-24(5-1)18-30(20-32-28)26-13-9-22(10-14-26)17-23-11-15-27(16-12-23)31-19-25-6-2-4-8-29(25)33-21-31;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27;4*1-3-4-2/h2*3-18H,19-22H2,1-2H3;1-16H,17-21H2;1-14,16-17H,15,18-21H2;4*3H,1,4H2,2H3
• InChIKey: AIUOYIMMYUBXGB-UHFFFAOYSA-N
• XLogP: 31.76
• TPSA: 99.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.70
LogP ≤ 5	31.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 157128743) is tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is C=CCC.C=CCC.C=CCC.C=CCC.CC(C)(c1ccc(N2COc3ccccc3C2)cc1)c1ccc(N2COc3ccccc3C2)cc1.CC(C)(c1ccc2c(c1)CN(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccccc4)CO5)cc3C2)cc1.c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccccc5C4)cc3)cc1)CO2.

What is the InChIKey of tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is AIUOYIMMYUBXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H30N2O2.2C29H26N2O2.4C4H8/c1-31(2,25-11-15-27(16-12-25)32-19-23-7-3-5-9-29(23)34-21-32)26-13-17-28(18-14-26)33-20-24-8-4-6-10-30(24)35-22-33;1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28;1-3-7-28-24(5-1)18-30(20-32-28)26-13-9-22(10-14-26)17-23-11-15-27(16-12-23)31-19-25-6-2-4-8-29(25)33-21-31;1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27;4*1-3-4-2/h2*3-18H,19-22H2,1-2H3;1-16H,17-21H2;1-14,16-17H,15,18-21H2;4*3H,1,4H2,2H3.

What are the key properties of tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?

tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 2018.70 g/mol, XLogP of 31.76, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(but-1-ene);3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-[4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 157128743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).