18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine

C84H78BN3S3 — CID 174118135

About 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine

18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine (PubChem CID 174118135) has the molecular formula C84H78BN3S3 and a molecular weight of 1236.58 g/mol. Its IUPAC name is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine
• PubChem CID: 174118135
• Molecular Formula: C84H78BN3S3
• Molecular Weight: 1236.58 g/mol
• Exact Mass: 1235.55
• IUPAC Name: 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)sc2ccccc24)c2cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C84H78BN3S3/c1-81(2,3)55-32-39-59(40-33-55)86(60-41-34-56(35-42-60)82(4,5)6)62-46-48-71-72(51-62)87(63-45-47-69-68-30-22-23-31-75(68)89-77(69)52-63)73-53-67(91(64-24-16-13-17-25-64,65-26-18-14-19-27-65)66-28-20-15-21-29-66)54-74-78(73)85(71)80-79(70-50-58(84(10,11)12)38-49-76(70)90-80)88(74)61-43-36-57(37-44-61)83(7,8)9/h13-54H,1-12H3
• InChIKey: CCKOFRMRTYBLPR-UHFFFAOYSA-N
• XLogP: 23.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.58
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine?

The IUPAC name of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine (CID 174118135) is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)sc2ccccc24)c2cc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine?

The InChIKey is CCKOFRMRTYBLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78BN3S3/c1-81(2,3)55-32-39-59(40-33-55)86(60-41-34-56(35-42-60)82(4,5)6)62-46-48-71-72(51-62)87(63-45-47-69-68-30-22-23-31-75(68)89-77(69)52-63)73-53-67(91(64-24-16-13-17-25-64,65-26-18-14-19-27-65)66-28-20-15-21-29-66)54-74-78(73)85(71)80-79(70-50-58(84(10,11)12)38-49-76(70)90-80)88(74)61-43-36-57(37-44-61)83(7,8)9/h13-54H,1-12H3.

What are the key properties of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine?

18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine has a molecular weight of 1236.58 g/mol, XLogP of 23.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-3-yl-11-(triphenyl-λ4-sulfanyl)-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-decaen-5-amine is sourced from PubChem (CID 174118135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).