4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C66H57BN2S2 — CID 174293631

About 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174293631) has the molecular formula C66H57BN2S2 and a molecular weight of 953.14 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174293631
• Molecular Formula: C66H57BN2S2
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.41
• IUPAC Name: 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc(-c4cccc5sc6ccccc6c45)c3)c3cc(C(C)(C)C)cc(c31)N2c1cccc(-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C66H57BN2S2/c1-64(2,3)42-30-32-53-51(36-42)67-52-37-43(65(4,5)6)31-33-54(52)69(46-21-15-19-41(35-46)48-25-17-29-60-62(48)50-23-11-13-27-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-20-14-18-40(34-45)47-24-16-28-59-61(47)49-22-10-12-26-57(49)70-59/h10-39H,1-9H3
• InChIKey: LXNZOGQIXFWLJE-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174293631) is 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc(-c4cccc5sc6ccccc6c45)c3)c3cc(C(C)(C)C)cc(c31)N2c1cccc(-c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is LXNZOGQIXFWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57BN2S2/c1-64(2,3)42-30-32-53-51(36-42)67-52-37-43(65(4,5)6)31-33-54(52)69(46-21-15-19-41(35-46)48-25-17-29-60-62(48)50-23-11-13-27-58(50)71-60)56-39-44(66(7,8)9)38-55(63(56)67)68(53)45-20-14-18-40(34-45)47-24-16-28-59-61(47)49-22-10-12-26-57(49)70-59/h10-39H,1-9H3.

What are the key properties of 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 953.14 g/mol, XLogP of 17.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).