18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine

C54H54BN3Si — CID 167419282

About 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine

18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine (PubChem CID 167419282) has the molecular formula C54H54BN3Si and a molecular weight of 783.95 g/mol. Its IUPAC name is 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine
• PubChem CID: 167419282
• Molecular Formula: C54H54BN3Si
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.42
• IUPAC Name: 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cccc4c3N(c3ccccc3[Si]4(C)C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32
• InChI: InChI=1S/C54H54BN3Si/c1-35-30-38(54(6,7)8)31-36(2)51(35)57-44-29-28-37(53(3,4)5)32-43(44)55-42-24-19-27-49-52(42)58(45-25-17-18-26-48(45)59(49,9)10)47-34-41(33-46(57)50(47)55)56(39-20-13-11-14-21-39)40-22-15-12-16-23-40/h11-34H,1-10H3
• InChIKey: CZFLYYFNSHGKBQ-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine?

The IUPAC name of 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine (CID 167419282) is 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine.

What is the SMILES notation for 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine?

The canonical SMILES for 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine is Cc1cc(C(C)(C)C)cc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cccc4c3N(c3ccccc3[Si]4(C)C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32.

What is the InChIKey of 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine?

The InChIKey is CZFLYYFNSHGKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54BN3Si/c1-35-30-38(54(6,7)8)31-36(2)51(35)57-44-29-28-37(53(3,4)5)32-43(44)55-42-24-19-27-49-52(42)58(45-25-17-18-26-48(45)59(49,9)10)47-34-41(33-46(57)50(47)55)56(39-20-13-11-14-21-39)40-22-15-12-16-23-40/h11-34H,1-10H3.

What are the key properties of 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine?

18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine has a molecular weight of 783.95 g/mol, XLogP of 11.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-22-(4-tert-butyl-2,6-dimethylphenyl)-9,9-dimethyl-N,N-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16(21),17,19,23,25-dodecaen-25-amine is sourced from PubChem (CID 167419282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).