25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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

C60H48BN3O2 — CID 171448627

About 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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 171448627) has the molecular formula C60H48BN3O2 and a molecular weight of 853.88 g/mol. Its IUPAC name is 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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: 171448627
• Molecular Formula: C60H48BN3O2
• Molecular Weight: 853.88 g/mol
• Exact Mass: 853.38
• IUPAC Name: 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2c(cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4oc5ccccc5c24)O3)cc1
• InChI: InChI=1S/C60H48BN3O2/c1-37-11-22-43(23-12-37)62(44-24-13-38(2)14-25-44)48-34-52-58-55(35-48)65-56-36-53(63(45-26-15-39(3)16-27-45)46-28-17-40(4)18-29-46)60-57(49-9-7-8-10-54(49)66-60)59(56)61(58)50-33-42(6)21-32-51(50)64(52)47-30-19-41(5)20-31-47/h7-36H,1-6H3
• InChIKey: BZOYLNOVADZPSO-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.88
LogP ≤ 5	14.78
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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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 171448627) is 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2c(cc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4oc5ccccc5c24)O3)cc1.

What is the InChIKey of 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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 BZOYLNOVADZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3O2/c1-37-11-22-43(23-12-37)62(44-24-13-38(2)14-25-44)48-34-52-58-55(35-48)65-56-36-53(63(45-26-15-39(3)16-27-45)46-28-17-40(4)18-29-46)60-57(49-9-7-8-10-54(49)66-60)59(56)61(58)50-33-42(6)21-32-51(50)64(52)47-30-19-41(5)20-31-47/h7-36H,1-6H3.

What are the key properties of 25-methyl-12-N,12-N,18-N,18-N,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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 853.88 g/mol, XLogP of 14.78, 7 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,21-pentakis(4-methylphenyl)-10,15-dioxa-21-aza-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 171448627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).