11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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

C72H63BN2S — CID 176735891

About 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 176735891) has the molecular formula C72H63BN2S and a molecular weight of 999.19 g/mol. Its IUPAC name is 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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: 176735891
• Molecular Formula: C72H63BN2S
• Molecular Weight: 999.19 g/mol
• Exact Mass: 998.48
• IUPAC Name: 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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: CCCCc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)sc1ccccc12
• InChI: InChI=1S/C72H63BN2S/c1-8-9-24-53-39-59-56-33-22-23-34-67(56)76-68(59)46-64(53)74-62-37-35-51(47-25-14-10-15-26-47)40-60(62)73-61-41-52(48-27-16-11-17-28-48)36-38-63(61)75(66-45-55(72(5,6)7)44-65(74)69(66)73)70-57(49-29-18-12-19-30-49)42-54(71(2,3)4)43-58(70)50-31-20-13-21-32-50/h10-23,25-46H,8-9,24H2,1-7H3
• InChIKey: NEMHLHCEJCDTHW-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.19
LogP ≤ 5	18.74
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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 176735891) is 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 CCCCc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c43)sc1ccccc12.

What is the InChIKey of 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 NEMHLHCEJCDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2S/c1-8-9-24-53-39-59-56-33-22-23-34-67(56)76-68(59)46-64(53)74-62-37-35-51(47-25-14-10-15-26-47)40-60(62)73-61-41-52(48-27-16-11-17-28-48)36-38-63(61)75(66-45-55(72(5,6)7)44-65(74)69(66)73)70-57(49-29-18-12-19-30-49)42-54(71(2,3)4)43-58(70)50-31-20-13-21-32-50/h10-23,25-46H,8-9,24H2,1-7H3.

What are the key properties of 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 999.19 g/mol, XLogP of 18.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(2-butyldibenzothiophen-3-yl)-14-(4-tert-butyl-2,6-diphenylphenyl)-4,18-diphenyl-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 176735891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).