N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C72H70BN3Se — CID 172530451

About N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 172530451) has the molecular formula C72H70BN3Se and a molecular weight of 1067.14 g/mol. Its IUPAC name is N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 172530451
• Molecular Formula: C72H70BN3Se
• Molecular Weight: 1067.14 g/mol
• Exact Mass: 1067.48
• IUPAC Name: N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2[se]c3c(-c5ccccc5-c5ccccc5)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C72H70BN3Se/c1-69(2,3)48-28-36-52(37-29-48)74(53-38-30-49(31-39-53)70(4,5)6)56-44-45-61-64(46-56)75(54-40-32-50(33-41-54)71(7,8)9)62-26-19-27-63-65(62)73(61)68-66(76(63)55-42-34-51(35-43-55)72(10,11)12)60-25-18-24-59(67(60)77-68)58-23-17-16-22-57(58)47-20-14-13-15-21-47/h13-46H,1-12H3
• InChIKey: SBYWPVWCKZQYEN-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.14
LogP ≤ 5	17.97
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 N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 172530451) is N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cccc4c2B3c2[se]c3c(-c5ccccc5-c5ccccc5)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is SBYWPVWCKZQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70BN3Se/c1-69(2,3)48-28-36-52(37-29-48)74(53-38-30-49(31-39-53)70(4,5)6)56-44-45-61-64(46-56)75(54-40-32-50(33-41-54)71(7,8)9)62-26-19-27-63-65(62)73(61)68-66(76(63)55-42-34-51(35-43-55)72(10,11)12)60-25-18-24-59(67(60)77-68)58-23-17-16-22-57(58)47-20-14-13-15-21-47/h13-46H,1-12H3.

What are the key properties of N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1067.14 g/mol, XLogP of 17.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8,14-tetrakis(4-tert-butylphenyl)-20-(2-phenylphenyl)-22-selena-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 172530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).