4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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

C68H75BN2S — CID 176592853

About 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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

4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592853) has the molecular formula C68H75BN2S and a molecular weight of 963.24 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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: 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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: 176592853
• Molecular Formula: C68H75BN2S
• Molecular Weight: 963.24 g/mol
• Exact Mass: 962.57
• IUPAC Name: 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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)c1cc(-c2ccc(N3c4cccc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4cccc5c4CCCC5)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H75BN2S/c1-64(2,3)45-28-33-56(53(39-45)52-23-18-21-43-20-16-17-22-51(43)52)71-57-34-29-47(66(7,8)9)41-55(57)69-61-58(24-19-25-59(61)71)70(62-54-40-46(65(4,5)6)30-35-60(54)72-63(62)69)50-31-26-42(27-32-50)44-36-48(67(10,11)12)38-49(37-44)68(13,14)15/h18-19,21,23-41H,16-17,20,22H2,1-15H3
• InChIKey: IGKLLJBTFNZAFM-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.24
LogP ≤ 5	17.68
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-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592853) is 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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)c1cc(-c2ccc(N3c4cccc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4cccc5c4CCCC5)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 IGKLLJBTFNZAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H75BN2S/c1-64(2,3)45-28-33-56(53(39-45)52-23-18-21-43-20-16-17-22-51(43)52)71-57-34-29-47(66(7,8)9)41-55(57)69-61-58(24-19-25-59(61)71)70(62-54-40-46(65(4,5)6)30-35-60(54)72-63(62)69)50-31-26-42(27-32-50)44-36-48(67(10,11)12)38-49(37-44)68(13,14)15/h18-19,21,23-41H,16-17,20,22H2,1-15H3.

What are the key properties of 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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?

4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 963.24 g/mol, XLogP of 17.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[4-tert-butyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).