4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene

C45H47BN2S — CID 153498613

About 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene

4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene (PubChem CID 153498613) has the molecular formula C45H47BN2S and a molecular weight of 663.79 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene
• PubChem CID: 153498613
• Molecular Formula: C45H47BN2S
• Molecular Weight: 663.79 g/mol
• Exact Mass: 663.39
• IUPAC Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)c([2H])c1[2H]
• InChI: InChI=1S/C45H47BN2S/c1-28-24-37-40-38(25-28)48(33-20-16-29(17-21-33)43(2,3)4)41-34-26-30(44(5,6)7)19-23-39(34)49-42(41)46(40)35-27-31(45(8,9)10)18-22-36(35)47(37)32-14-12-11-13-15-32/h11-27H,1-10H3/i11D,12D,13D,14D,15D
• InChIKey: QYALXDGREYMLGN-RYGZFQASSA-N
• XLogP: 11.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.79
LogP ≤ 5	11.18
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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene?

The IUPAC name of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene (CID 153498613) is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene.

What is the SMILES notation for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene?

The canonical SMILES for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene is [2H]c1c([2H])c([2H])c(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc2c43)c([2H])c1[2H].

What is the InChIKey of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene?

The InChIKey is QYALXDGREYMLGN-RYGZFQASSA-N. The full InChI is InChI=1S/C45H47BN2S/c1-28-24-37-40-38(25-28)48(33-20-16-29(17-21-33)43(2,3)4)41-34-26-30(44(5,6)7)19-23-39(34)49-42(41)46(40)35-27-31(45(8,9)10)18-22-36(35)47(37)32-14-12-11-13-15-32/h11-27H,1-10H3/i11D,12D,13D,14D,15D.

What are the key properties of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene?

4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene has a molecular weight of 663.79 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-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-decaene is sourced from PubChem (CID 153498613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).