18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine

C62H56BN3S2 — CID 170520001

About 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine (PubChem CID 170520001) has the molecular formula C62H56BN3S2 and a molecular weight of 918.10 g/mol. Its IUPAC name is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine
• PubChem CID: 170520001
• Molecular Formula: C62H56BN3S2
• Molecular Weight: 918.10 g/mol
• Exact Mass: 917.40
• IUPAC Name: 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cccc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C62H56BN3S2/c1-60(2,3)39-25-30-43(31-26-39)64(44-32-27-40(28-33-44)61(4,5)6)45-34-35-49-53(38-45)66(52-23-15-20-47-46-19-13-14-24-54(46)67-58(47)52)51-22-16-21-50-56(51)63(49)59-57(65(50)42-17-11-10-12-18-42)48-37-41(62(7,8)9)29-36-55(48)68-59/h10-38H,1-9H3
• InChIKey: SBWKIAQQNSSIQY-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.10
LogP ≤ 5	16.71
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-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine?

The IUPAC name of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine (CID 170520001) is 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cccc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccccc2)cc1.

What is the InChIKey of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine?

The InChIKey is SBWKIAQQNSSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56BN3S2/c1-60(2,3)39-25-30-43(31-26-39)64(44-32-27-40(28-33-44)61(4,5)6)45-34-35-49-53(38-45)66(52-23-15-20-47-46-19-13-14-24-54(46)67-58(47)52)51-22-16-21-50-56(51)63(49)59-57(65(50)42-17-11-10-12-18-42)48-37-41(62(7,8)9)29-36-55(48)68-59/h10-38H,1-9H3.

What are the key properties of 18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine?

18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine has a molecular weight of 918.10 g/mol, XLogP of 16.71, 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-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-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-decaen-5-amine is sourced from PubChem (CID 170520001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).