5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine

C50H42BN3O — CID 171750815

About 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine

5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine (PubChem CID 171750815) has the molecular formula C50H42BN3O and a molecular weight of 711.72 g/mol. Its IUPAC name is 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine.

Molecular Properties

• Compound Name: 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
• PubChem CID: 171750815
• Molecular Formula: C50H42BN3O
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.34
• IUPAC Name: 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc4c(cc2O3)c2ccc3c(c2n4C)CCC3)cc1
• InChI: InChI=1S/C50H42BN3O/c1-30-9-17-35(18-10-30)53(36-19-11-31(2)12-20-36)38-26-46-49-48(27-38)55-47-28-41-40-23-16-34-7-6-8-39(34)50(40)52(5)45(41)29-43(47)51(49)42-25-33(4)15-24-44(42)54(46)37-21-13-32(3)14-22-37/h9-29H,6-8H2,1-5H3
• InChIKey: LRUNUPZPEKDBJE-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?

The IUPAC name of 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine (CID 171750815) is 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine.

What is the SMILES notation for 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?

The canonical SMILES for 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc4c(cc2O3)c2ccc3c(c2n4C)CCC3)cc1.

What is the InChIKey of 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?

The InChIKey is LRUNUPZPEKDBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BN3O/c1-30-9-17-35(18-10-30)53(36-19-11-31(2)12-20-36)38-26-46-49-48(27-38)55-47-28-41-40-23-16-34-7-6-8-39(34)50(40)52(5)45(41)29-43(47)51(49)42-25-33(4)15-24-44(42)54(46)37-21-13-32(3)14-22-37/h9-29H,6-8H2,1-5H3.

What are the key properties of 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine?

5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine has a molecular weight of 711.72 g/mol, XLogP of 10.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine is sourced from PubChem (CID 171750815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).