4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine

C79H90BN3 — CID 164842003

About 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine

4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine (PubChem CID 164842003) has the molecular formula C79H90BN3 and a molecular weight of 1092.42 g/mol. Its IUPAC name is 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine
• PubChem CID: 164842003
• Molecular Formula: C79H90BN3
• Molecular Weight: 1092.42 g/mol
• Exact Mass: 1091.72
• IUPAC Name: 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2cc(C(C)(C)C)ccc2C4(C)C)cc1
• InChI: InChI=1S/C79H90BN3/c1-72(2,3)50-27-33-55(34-28-50)81(56-35-29-51(30-36-56)73(4,5)6)57-45-68-70-69(46-57)83-71-63(78(18)39-23-24-40-79(78,83)19)43-54(76(13,14)15)44-65(71)80(70)64-48-62-60(59-42-52(74(7,8)9)31-37-61(59)77(62,16)17)47-67(64)82(68)66-38-32-53(75(10,11)12)41-58(66)49-25-21-20-22-26-49/h20-22,25-38,41-48H,23-24,39-40H2,1-19H3
• InChIKey: RZPUKUGNIWWCJB-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.42
LogP ≤ 5	19.97
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 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine?

The IUPAC name of 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine (CID 164842003) is 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine.

What is the SMILES notation for 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine?

The canonical SMILES for 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2cc(C(C)(C)C)ccc2C4(C)C)cc1.

What is the InChIKey of 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine?

The InChIKey is RZPUKUGNIWWCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90BN3/c1-72(2,3)50-27-33-55(34-28-50)81(56-35-29-51(30-36-56)73(4,5)6)57-45-68-70-69(46-57)83-71-63(78(18)39-23-24-40-79(78,83)19)43-54(76(13,14)15)44-65(71)80(70)64-48-62-60(59-42-52(74(7,8)9)31-37-61(59)77(62,16)17)47-67(64)82(68)66-38-32-53(75(10,11)12)41-58(66)49-25-21-20-22-26-49/h20-22,25-38,41-48H,23-24,39-40H2,1-19H3.

What are the key properties of 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine?

4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine has a molecular weight of 1092.42 g/mol, XLogP of 19.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-ditert-butyl-N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,29,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23(28),24,26,31-dodecaen-16-amine is sourced from PubChem (CID 164842003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).