18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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

C66H64BN3S2 — CID 170520030

About 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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-1-yl-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 170520030) has the molecular formula C66H64BN3S2 and a molecular weight of 974.20 g/mol. Its IUPAC name is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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-1-yl-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: 170520030
• Molecular Formula: C66H64BN3S2
• Molecular Weight: 974.20 g/mol
• Exact Mass: 973.46
• IUPAC Name: 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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(c2cccc4sc5ccccc5c24)c2cccc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H64BN3S2/c1-63(2,3)41-23-30-45(31-24-41)68(46-32-25-42(26-33-46)64(4,5)6)48-36-37-51-55(40-48)70(52-18-16-22-58-59(52)49-17-13-14-21-56(49)71-58)54-20-15-19-53-60(54)67(51)62-61(50-39-44(66(10,11)12)29-38-57(50)72-62)69(53)47-34-27-43(28-35-47)65(7,8)9/h13-40H,1-12H3
• InChIKey: VWCOVCNHIWQXRK-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.20
LogP ≤ 5	18.01
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-1-yl-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-1-yl-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 170520030) is 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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-1-yl-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-1-yl-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(c2cccc4sc5ccccc5c24)c2cccc4c2B3c2sc3ccc(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-1-yl-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 VWCOVCNHIWQXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64BN3S2/c1-63(2,3)41-23-30-45(31-24-41)68(46-32-25-42(26-33-46)64(4,5)6)48-36-37-51-55(40-48)70(52-18-16-22-58-59(52)49-17-13-14-21-56(49)71-58)54-20-15-19-53-60(54)67(51)62-61(50-39-44(66(10,11)12)29-38-57(50)72-62)69(53)47-34-27-43(28-35-47)65(7,8)9/h13-40H,1-12H3.

What are the key properties of 18-tert-butyl-N,N,14-tris(4-tert-butylphenyl)-8-dibenzothiophen-1-yl-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-1-yl-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 974.20 g/mol, XLogP of 18.01, 5 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-1-yl-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 170520030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).