18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C67H73BN2S — CID 176593151

About 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176593151) has the molecular formula C67H73BN2S and a molecular weight of 949.21 g/mol. Its IUPAC name is 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176593151
• Molecular Formula: C67H73BN2S
• Molecular Weight: 949.21 g/mol
• Exact Mass: 948.56
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3N4c3ccc(C(C)(C)C)cc3-c3cccc4c3CCC4)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C67H73BN2S/c1-63(2,3)44-26-30-49(31-27-44)69-57-23-18-24-58-60(57)68(62-61(69)53-40-46(65(7,8)9)29-34-59(53)71-62)54-37-42(43-35-47(66(10,11)12)38-48(36-43)67(13,14)15)25-32-56(54)70(58)55-33-28-45(64(4,5)6)39-52(55)51-22-17-20-41-19-16-21-50(41)51/h17-18,20,22-40H,16,19,21H2,1-15H3
• InChIKey: UDZXARLPROJYAJ-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.21
LogP ≤ 5	17.29
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 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176593151) is 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3N4c3ccc(C(C)(C)C)cc3-c3cccc4c3CCC4)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is UDZXARLPROJYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H73BN2S/c1-63(2,3)44-26-30-49(31-27-44)69-57-23-18-24-58-60(57)68(62-61(69)53-40-46(65(7,8)9)29-34-59(53)71-62)54-37-42(43-35-47(66(10,11)12)38-48(36-43)67(13,14)15)25-32-56(54)70(58)55-33-28-45(64(4,5)6)39-52(55)51-22-17-20-41-19-16-21-50(41)51/h17-18,20,22-40H,16,19,21H2,1-15H3.

What are the key properties of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 949.21 g/mol, XLogP of 17.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-4-yl)phenyl]-14-(4-tert-butylphenyl)-4-(3,5-ditert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).