7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine

C52H49BN2O — CID 159750365

About 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine

7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine (PubChem CID 159750365) has the molecular formula C52H49BN2O and a molecular weight of 728.79 g/mol. Its IUPAC name is 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine.

Molecular Properties

• Compound Name: 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine
• PubChem CID: 159750365
• Molecular Formula: C52H49BN2O
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.39
• IUPAC Name: 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine
• SMILES: Cc1ccc2c(c1)oc1cc3c(cc12)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)ccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C52H49BN2O/c1-33(2)37-28-43(34(3)4)52(44(29-37)35(5)6)53-46-26-24-41(54(38-17-11-8-12-18-38)39-19-13-9-14-20-39)30-48(46)55(40-21-15-10-16-22-40)49-31-45-42-25-23-36(7)27-50(42)56-51(45)32-47(49)53/h8-35H,1-7H3
• InChIKey: ZPMICPLRABSXRF-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine?

The IUPAC name of 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine (CID 159750365) is 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine.

What is the SMILES notation for 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine?

The canonical SMILES for 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine is Cc1ccc2c(c1)oc1cc3c(cc12)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)ccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine?

The InChIKey is ZPMICPLRABSXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BN2O/c1-33(2)37-28-43(34(3)4)52(44(29-37)35(5)6)53-46-26-24-41(54(38-17-11-8-12-18-38)39-19-13-9-14-20-39)30-48(46)55(40-21-15-10-16-22-40)49-31-45-42-25-23-36(7)27-50(42)56-51(45)32-47(49)53/h8-35H,1-7H3.

What are the key properties of 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine?

7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine has a molecular weight of 728.79 g/mol, XLogP of 13.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N,N,21-triphenyl-14-[2,4,6-tri(propan-2-yl)phenyl]-10-oxa-21-aza-14-borapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-18-amine is sourced from PubChem (CID 159750365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).