1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine

C57H44N2O — CID 145018349

About 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine

1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine (PubChem CID 145018349) has the molecular formula C57H44N2O and a molecular weight of 772.99 g/mol. Its IUPAC name is 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine.

Molecular Properties

• Compound Name: 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine
• PubChem CID: 145018349
• Molecular Formula: C57H44N2O
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.35
• IUPAC Name: 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine
• SMILES: C/C(=N\C(=C/C(C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc3oc4cc5c(cc4c3c2)-c2cc3c4ccccc4n(-c4ccccc4)c3cc2C5(C)C)cc1
• InChI: InChI=1S/C57H44N2O/c1-36(38-16-8-5-9-17-38)30-52(41-18-10-6-11-19-41)58-37(2)39-24-26-40(27-25-39)42-28-29-55-48(31-42)49-33-46-45-32-47-44-22-14-15-23-53(44)59(43-20-12-7-13-21-43)54(47)34-50(45)57(3,4)51(46)35-56(49)60-55/h5-36H,1-4H3/b52-30-,58-37+
• InChIKey: BCGVLRQZNZERAS-ZZOPGWOKSA-N
• XLogP: 15.31
• TPSA: 30.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine?

The IUPAC name of 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine (CID 145018349) is 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine.

What is the SMILES notation for 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine?

The canonical SMILES for 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine is C/C(=N\C(=C/C(C)c1ccccc1)c1ccccc1)c1ccc(-c2ccc3oc4cc5c(cc4c3c2)-c2cc3c4ccccc4n(-c4ccccc4)c3cc2C5(C)C)cc1.

What is the InChIKey of 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine?

The InChIKey is BCGVLRQZNZERAS-ZZOPGWOKSA-N. The full InChI is InChI=1S/C57H44N2O/c1-36(38-16-8-5-9-17-38)30-52(41-18-10-6-11-19-41)58-37(2)39-24-26-40(27-25-39)42-28-29-55-48(31-42)49-33-46-45-32-47-44-22-14-15-23-53(44)59(43-20-12-7-13-21-43)54(47)34-50(45)57(3,4)51(46)35-56(49)60-55/h5-36H,1-4H3/b52-30-,58-37+.

What are the key properties of 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine?

1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine has a molecular weight of 772.99 g/mol, XLogP of 15.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaen-7-yl)phenyl]-N-[(Z)-1,3-diphenylbut-1-enyl]ethanimine is sourced from PubChem (CID 145018349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).