N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine

C80H62B2N2 — CID 174333580

About N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine

N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine (PubChem CID 174333580) has the molecular formula C80H62B2N2 and a molecular weight of 1073.01 g/mol. Its IUPAC name is N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine.

Molecular Properties

• Compound Name: N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine
• PubChem CID: 174333580
• Molecular Formula: C80H62B2N2
• Molecular Weight: 1073.01 g/mol
• Exact Mass: 1072.51
• IUPAC Name: N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine
• SMILES: CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)B(c2ccc(-c5ccccc5)cc2-c2ccccc2)c2ccc5c6ccccc6c6ccc(c7c6c5c2n7-4)B3c2ccc(-c3ccccc3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C80H62B2N2/c1-79(2,3)57-31-21-33-59(47-57)83(60-34-22-32-58(48-60)80(4,5)6)61-49-72-76-73(50-61)82(69-42-38-56(52-25-13-8-14-26-52)46-67(69)54-29-17-10-18-30-54)71-44-40-65-63-36-20-19-35-62(63)64-39-43-70(77-74(64)75(65)78(71)84(76)77)81(72)68-41-37-55(51-23-11-7-12-24-51)45-66(68)53-27-15-9-16-28-53/h7-50H,1-6H3
• InChIKey: LTJBKRKBXVQEJS-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.01
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine?

The IUPAC name of N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine (CID 174333580) is N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine.

What is the SMILES notation for N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine?

The canonical SMILES for N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine is CC(C)(C)c1cccc(N(c2cccc(C(C)(C)C)c2)c2cc3c4c(c2)B(c2ccc(-c5ccccc5)cc2-c2ccccc2)c2ccc5c6ccccc6c6ccc(c7c6c5c2n7-4)B3c2ccc(-c3ccccc3)cc2-c2ccccc2)c1.

What is the InChIKey of N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine?

The InChIKey is LTJBKRKBXVQEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62B2N2/c1-79(2,3)57-31-21-33-59(47-57)83(60-34-22-32-58(48-60)80(4,5)6)61-49-72-76-73(50-61)82(69-42-38-56(52-25-13-8-14-26-52)46-67(69)54-29-17-10-18-30-54)71-44-40-65-63-36-20-19-35-62(63)64-39-43-70(77-74(64)75(65)78(71)84(76)77)81(72)68-41-37-55(51-23-11-7-12-24-51)45-66(68)53-27-15-9-16-28-53/h7-50H,1-6H3.

What are the key properties of N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine?

N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine has a molecular weight of 1073.01 g/mol, XLogP of 16.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine is sourced from PubChem (CID 174333580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).