6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine

C63H54BN3O — CID 171448899

About 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine

6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine (PubChem CID 171448899) has the molecular formula C63H54BN3O and a molecular weight of 879.96 g/mol. Its IUPAC name is 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine.

Molecular Properties

• Compound Name: 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine
• PubChem CID: 171448899
• Molecular Formula: C63H54BN3O
• Molecular Weight: 879.96 g/mol
• Exact Mass: 879.44
• IUPAC Name: 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c2-c2ccccc2C5(C)C)B4c2cc(C)ccc2O3)cc1
• InChI: InChI=1S/C63H54BN3O/c1-39-13-24-45(25-14-39)65(46-26-15-40(2)16-27-46)50-36-56-61-58(37-50)68-57-34-23-44(6)35-53(57)64(61)54-38-55(66(47-28-17-41(3)18-29-47)48-30-19-42(4)20-31-48)60-59(51-11-9-10-12-52(51)63(60,7)8)62(54)67(56)49-32-21-43(5)22-33-49/h9-38H,1-8H3
• InChIKey: MIRKULNNKKNWIY-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.96
LogP ≤ 5	15.19
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 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine?

The IUPAC name of 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine (CID 171448899) is 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine.

What is the SMILES notation for 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine?

The canonical SMILES for 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2c(cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5c2-c2ccccc2C5(C)C)B4c2cc(C)ccc2O3)cc1.

What is the InChIKey of 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine?

The InChIKey is MIRKULNNKKNWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN3O/c1-39-13-24-45(25-14-39)65(46-26-15-40(2)16-27-46)50-36-56-61-58(37-50)68-57-34-23-44(6)35-53(57)64(61)54-38-55(66(47-28-17-41(3)18-29-47)48-30-19-42(4)20-31-48)60-59(51-11-9-10-12-52(51)63(60,7)8)62(54)67(56)49-32-21-43(5)22-33-49/h9-38H,1-8H3.

What are the key properties of 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine?

6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine has a molecular weight of 879.96 g/mol, XLogP of 15.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,25-trimethyl-4-N,4-N,18-N,18-N,15-pentakis(4-methylphenyl)-21-oxa-15-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-4,18-diamine is sourced from PubChem (CID 171448899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).