11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C74H59BN2S — CID 176735663

About 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176735663) has the molecular formula C74H59BN2S and a molecular weight of 1019.18 g/mol. Its IUPAC name is 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176735663
• Molecular Formula: C74H59BN2S
• Molecular Weight: 1019.18 g/mol
• Exact Mass: 1018.45
• IUPAC Name: 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CCCCc1c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12
• InChI: InChI=1S/C74H59BN2S/c1-5-6-34-58-64(41-42-70-71(58)59-35-22-23-36-69(59)78-70)76-65-39-37-54(49-24-12-7-13-25-49)45-62(65)75-63-46-55(50-26-14-8-15-27-50)38-40-66(63)77(68-48-57(74(2,3)4)47-67(76)72(68)75)73-60(52-30-18-10-19-31-52)43-56(51-28-16-9-17-29-51)44-61(73)53-32-20-11-21-33-53/h7-33,35-48H,5-6,34H2,1-4H3
• InChIKey: QATIBKMWQNMJMX-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.18
LogP ≤ 5	19.11
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 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176735663) is 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CCCCc1c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)ccc2sc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is QATIBKMWQNMJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H59BN2S/c1-5-6-34-58-64(41-42-70-71(58)59-35-22-23-36-69(59)78-70)76-65-39-37-54(49-24-12-7-13-25-49)45-62(65)75-63-46-55(50-26-14-8-15-27-50)38-40-66(63)77(68-48-57(74(2,3)4)47-67(76)72(68)75)73-60(52-30-18-10-19-31-52)43-56(51-28-16-9-17-29-51)44-61(73)53-32-20-11-21-33-53/h7-33,35-48H,5-6,34H2,1-4H3.

What are the key properties of 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1019.18 g/mol, XLogP of 19.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(1-butyldibenzothiophen-2-yl)-4,18-diphenyl-14-(2,4,6-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176735663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).