25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

C66H67BN2O2 — CID 171449100

About 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (PubChem CID 171449100) has the molecular formula C66H67BN2O2 and a molecular weight of 931.09 g/mol. Its IUPAC name is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
• PubChem CID: 171449100
• Molecular Formula: C66H67BN2O2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.53
• IUPAC Name: 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine
• SMILES: Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc4oc5ccccc5c4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c2O3)c1
• InChI: InChI=1S/C66H67BN2O2/c1-40-33-41(2)35-42(34-40)43-36-55-60-58(37-43)71-62-53(67(60)52-38-47(66(12,13)14)25-32-54(52)69(55)50-30-23-46(24-31-50)65(9,10)11)39-57-59(51-17-15-16-18-56(51)70-57)61(62)68(48-26-19-44(20-27-48)63(3,4)5)49-28-21-45(22-29-49)64(6,7)8/h15-39H,1-14H3
• InChIKey: DAHSWSDTKRBIRC-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	16.93
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 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The IUPAC name of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine (CID 171449100) is 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine.

What is the SMILES notation for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The canonical SMILES for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc4oc5ccccc5c4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c2O3)c1.

What is the InChIKey of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

The InChIKey is DAHSWSDTKRBIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN2O2/c1-40-33-41(2)35-42(34-40)43-36-55-60-58(37-43)71-62-53(67(60)52-38-47(66(12,13)14)25-32-54(52)69(55)50-30-23-46(24-31-50)65(9,10)11)39-57-59(51-17-15-16-18-56(51)70-57)61(62)68(48-26-19-44(20-27-48)63(3,4)5)49-28-21-45(22-29-49)64(6,7)8/h15-39H,1-14H3.

What are the key properties of 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine?

25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine has a molecular weight of 931.09 g/mol, XLogP of 16.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-13-amine is sourced from PubChem (CID 171449100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).