18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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

C74H66BN3S — CID 170654185

About 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 170654185) has the molecular formula C74H66BN3S and a molecular weight of 1045.27 g/mol. Its IUPAC name is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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: 170654185
• Molecular Formula: C74H66BN3S
• Molecular Weight: 1045.27 g/mol
• Exact Mass: 1044.54
• IUPAC Name: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2N3c2ccc(-c3ccccc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C74H66BN3S/c1-72(2,3)55-29-38-58(39-30-55)76(59-40-31-56(32-41-59)73(4,5)6)62-42-43-64-65(48-62)77(60-34-25-52(26-35-60)49-19-13-10-14-20-49)66-45-54(51-23-17-12-18-24-51)46-67-69(66)75(64)71-70(63-47-57(74(7,8)9)33-44-68(63)79-71)78(67)61-36-27-53(28-37-61)50-21-15-11-16-22-50/h10-48H,1-9H3/i12D,17D,18D,23D,24D
• InChIKey: FZYMOQOYTXPYKZ-GGDSPRPQSA-N
• XLogP: 19.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.27
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 170654185) is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(-c5ccccc5)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2N3c2ccc(-c3ccccc3)cc2)c([2H])c1[2H].

What is the InChIKey of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 FZYMOQOYTXPYKZ-GGDSPRPQSA-N. The full InChI is InChI=1S/C74H66BN3S/c1-72(2,3)55-29-38-58(39-30-55)76(59-40-31-56(32-41-59)73(4,5)6)62-42-43-64-65(48-62)77(60-34-25-52(26-35-60)49-19-13-10-14-20-49)66-45-54(51-23-17-12-18-24-51)46-67-69(66)75(64)71-70(63-47-57(74(7,8)9)33-44-68(63)79-71)78(67)61-36-27-53(28-37-61)50-21-15-11-16-22-50/h10-48H,1-9H3/i12D,17D,18D,23D,24D.

What are the key properties of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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?

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 1045.27 g/mol, XLogP of 19.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(4-phenylphenyl)-22-thia-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 170654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).