12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine

C65H66BN3O2 — CID 171449073

About 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine

12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine (PubChem CID 171449073) has the molecular formula C65H66BN3O2 and a molecular weight of 933.08 g/mol. Its IUPAC name is 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine
• PubChem CID: 171449073
• Molecular Formula: C65H66BN3O2
• Molecular Weight: 933.08 g/mol
• Exact Mass: 932.53
• IUPAC Name: 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine
• SMILES: [2H]c1cc2c3c(c1)Oc1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c5ccccc5n(C)c4c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1O2
• InChI: InChI=1S/C65H66BN3O2/c1-62(2,3)41-21-29-45(30-22-41)68(46-31-23-42(24-32-46)63(4,5)6)49-37-38-51-56(39-49)70-54-19-16-20-55-59(54)66(51)60-57(71-55)40-53(58-50-17-14-15-18-52(50)67(13)61(58)60)69(47-33-25-43(26-34-47)64(7,8)9)48-35-27-44(28-36-48)65(10,11)12/h14-40H,1-13H3/i16D
• InChIKey: JGIPOYJRSXJWFT-QNLPYAOMSA-N
• XLogP: 16.19
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.08
LogP ≤ 5	16.19
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 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine?

The IUPAC name of 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine (CID 171449073) is 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine.

What is the SMILES notation for 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine?

The canonical SMILES for 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine is [2H]c1cc2c3c(c1)Oc1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c5ccccc5n(C)c4c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1O2.

What is the InChIKey of 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine?

The InChIKey is JGIPOYJRSXJWFT-QNLPYAOMSA-N. The full InChI is InChI=1S/C65H66BN3O2/c1-62(2,3)41-21-29-45(30-22-41)68(46-31-23-42(24-32-46)63(4,5)6)49-37-38-51-56(39-49)70-54-19-16-20-55-59(54)66(51)60-57(71-55)40-53(58-50-17-14-15-18-52(50)67(13)61(58)60)69(47-33-25-43(26-34-47)64(7,8)9)48-35-27-44(28-36-48)65(10,11)12/h14-40H,1-13H3/i16D.

What are the key properties of 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine?

12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine has a molecular weight of 933.08 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,12-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-18-deuterio-4-methyl-15,21-dioxa-4-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene-12,24-diamine is sourced from PubChem (CID 171449073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).