N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine

C77H72BN3 — CID 174123324

About N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine

N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine (PubChem CID 174123324) has the molecular formula C77H72BN3 and a molecular weight of 1050.26 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine
• PubChem CID: 174123324
• Molecular Formula: C77H72BN3
• Molecular Weight: 1050.26 g/mol
• Exact Mass: 1049.58
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)CCC4(C)C)B2c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(-c5ccccc5)cc-3c42)cc1
• InChI: InChI=1S/C77H72BN3/c1-73(2,3)53-33-37-57(38-34-53)79(58-39-35-54(36-40-58)74(4,5)6)59-41-43-61-62-47-52(51-23-14-11-15-24-51)48-70-71(62)78(81(69(61)50-59)60-42-44-63-66(49-60)76(9,10)46-45-75(63,7)8)67-31-22-30-65-72(67)80(70)68-32-21-20-29-64(68)77(65,55-25-16-12-17-26-55)56-27-18-13-19-28-56/h11-44,47-50H,45-46H2,1-10H3
• InChIKey: MVQUMWOYDIWYHC-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.26
LogP ≤ 5	19.17
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 N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine (CID 174123324) is N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)CCC4(C)C)B2c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(-c5ccccc5)cc-3c42)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine?

The InChIKey is MVQUMWOYDIWYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H72BN3/c1-73(2,3)53-33-37-57(38-34-53)79(58-39-35-54(36-40-58)74(4,5)6)59-41-43-61-62-47-52(51-23-14-11-15-24-51)48-70-71(62)78(81(69(61)50-59)60-42-44-63-66(49-60)76(9,10)46-45-75(63,7)8)67-31-22-30-65-72(67)80(70)68-32-21-20-29-64(68)77(65,55-25-16-12-17-26-55)56-27-18-13-19-28-56/h11-44,47-50H,45-46H2,1-10H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine?

N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine has a molecular weight of 1050.26 g/mol, XLogP of 19.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-9,9,25-triphenyl-16-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,16-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17(22),18,20,23(27),24-dodecaen-19-amine is sourced from PubChem (CID 174123324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).