25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine

C53H41BN2O3 — CID 171449103

About 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine

25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine (PubChem CID 171449103) has the molecular formula C53H41BN2O3 and a molecular weight of 764.73 g/mol. Its IUPAC name is 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
• PubChem CID: 171449103
• Molecular Formula: C53H41BN2O3
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.32
• IUPAC Name: 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5oc6ccccc6c5c2B4c2cc(C)ccc2O3)cc1
• InChI: InChI=1S/C53H41BN2O3/c1-32-10-19-37(20-11-32)55(38-21-12-33(2)13-22-38)41-29-47-51-48(30-41)58-49-31-44(56(39-23-14-34(3)15-24-39)40-25-16-35(4)17-26-40)53-50(42-8-6-7-9-45(42)59-53)52(49)54(51)43-28-36(5)18-27-46(43)57-47/h6-31H,1-5H3
• InChIKey: YSERPIJQVYITBD-UHFFFAOYSA-N
• XLogP: 12.80
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine?

The IUPAC name of 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine (CID 171449103) is 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine.

What is the SMILES notation for 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine?

The canonical SMILES for 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)Oc2cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5oc6ccccc6c5c2B4c2cc(C)ccc2O3)cc1.

What is the InChIKey of 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine?

The InChIKey is YSERPIJQVYITBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN2O3/c1-32-10-19-37(20-11-32)55(38-21-12-33(2)13-22-38)41-29-47-51-48(30-41)58-49-31-44(56(39-23-14-34(3)15-24-39)40-25-16-35(4)17-26-40)53-50(42-8-6-7-9-45(42)59-53)52(49)54(51)43-28-36(5)18-27-46(43)57-47/h6-31H,1-5H3.

What are the key properties of 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine?

25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine has a molecular weight of 764.73 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine is sourced from PubChem (CID 171449103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).