25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine

C67H70BN3O — CID 171448803

About 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine (PubChem CID 171448803) has the molecular formula C67H70BN3O and a molecular weight of 944.13 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine
• PubChem CID: 171448803
• Molecular Formula: C67H70BN3O
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.56
• IUPAC Name: 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine
• SMILES: Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c6ccccc6n(C)c5c2B4c2cc(C(C)(C)C)ccc2O3)c1
• InChI: InChI=1S/C67H70BN3O/c1-41-34-42(2)36-43(35-41)44-37-56-61-59(38-44)72-58-33-26-48(67(12,13)14)39-53(58)68(61)62-57(71(56)51-31-24-47(25-32-51)66(9,10)11)40-55(60-52-18-16-17-19-54(52)69(15)63(60)62)70(49-27-20-45(21-28-49)64(3,4)5)50-29-22-46(23-30-50)65(6,7)8/h16-40H,1-15H3
• InChIKey: CNEHWPDBECKXHQ-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	16.68
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,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine?

The IUPAC name of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine (CID 171448803) is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine?

The canonical SMILES for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine is Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c6ccccc6n(C)c5c2B4c2cc(C(C)(C)C)ccc2O3)c1.

What is the InChIKey of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine?

The InChIKey is CNEHWPDBECKXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H70BN3O/c1-41-34-42(2)36-43(35-41)44-37-56-61-59(38-44)72-58-33-26-48(67(12,13)14)39-53(58)68(61)62-57(71(56)51-31-24-47(25-32-51)66(9,10)11)40-55(60-52-18-16-17-19-54(52)69(15)63(60)62)70(49-27-20-45(21-28-49)64(3,4)5)50-29-22-46(23-30-50)65(6,7)8/h16-40H,1-15H3.

What are the key properties of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine?

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine has a molecular weight of 944.13 g/mol, XLogP of 16.68, 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,15-tris(4-tert-butylphenyl)-18-(3,5-dimethylphenyl)-4-methyl-21-oxa-4,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-12-amine is sourced from PubChem (CID 171448803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).