25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine

C83H62BN3 — CID 169076624

About 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine

25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine (PubChem CID 169076624) has the molecular formula C83H62BN3 and a molecular weight of 1112.24 g/mol. Its IUPAC name is 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine
• PubChem CID: 169076624
• Molecular Formula: C83H62BN3
• Molecular Weight: 1112.24 g/mol
• Exact Mass: 1111.50
• IUPAC Name: 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(-c5ccccc5)cc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)-c1ccccc1C4(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C83H62BN3/c1-82(2,3)65-45-48-77-75(52-65)84-76-56-74-72(71-41-25-26-42-73(71)83(74,63-33-17-7-18-34-63)64-35-19-8-20-36-64)55-78(76)86(68-46-43-60(44-47-68)57-27-11-4-12-28-57)79-53-70(85(66-37-21-9-22-38-66)67-39-23-10-24-40-67)54-80(81(79)84)87(77)69-50-61(58-29-13-5-14-30-58)49-62(51-69)59-31-15-6-16-32-59/h4-56H,1-3H3
• InChIKey: PDNLKSLMLOXBNS-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.24
LogP ≤ 5	19.90
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 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The IUPAC name of 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine (CID 169076624) is 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine.

What is the SMILES notation for 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The canonical SMILES for 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine is CC(C)(C)c1ccc2c(c1)B1c3cc4c(cc3N(c3ccc(-c5ccccc5)cc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)-c1ccccc1C4(c1ccccc1)c1ccccc1.

What is the InChIKey of 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

The InChIKey is PDNLKSLMLOXBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H62BN3/c1-82(2,3)65-45-48-77-75(52-65)84-76-56-74-72(71-41-25-26-42-73(71)83(74,63-33-17-7-18-34-63)64-35-19-8-20-36-64)55-78(76)86(68-46-43-60(44-47-68)57-27-11-4-12-28-57)79-53-70(85(66-37-21-9-22-38-66)67-39-23-10-24-40-67)54-80(81(79)84)87(77)69-50-61(58-29-13-5-14-30-58)49-62(51-69)59-31-15-6-16-32-59/h4-56H,1-3H3.

What are the key properties of 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine?

25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine has a molecular weight of 1112.24 g/mol, XLogP of 19.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(3,5-diphenylphenyl)-N,N,5,5-tetraphenyl-15-(4-phenylphenyl)-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-18-amine is sourced from PubChem (CID 169076624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).