4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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

C64H65BN2S — CID 170723833

About 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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

4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723833) has the molecular formula C64H65BN2S and a molecular weight of 905.12 g/mol. Its IUPAC name is 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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: 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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: 170723833
• Molecular Formula: C64H65BN2S
• Molecular Weight: 905.12 g/mol
• Exact Mass: 904.50
• IUPAC Name: 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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)B1c3ccc(C(C)(C)C)cc3N(c3ccc(C4=CCCc5c4sc4ccccc54)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C64H65BN2S/c1-61(2,3)42-28-33-53(50(35-42)40-19-14-13-15-20-40)67-54-34-29-43(62(4,5)6)36-52(54)65-51-32-27-44(63(7,8)9)37-55(51)66(56-38-45(64(10,11)12)39-57(67)59(56)65)46-30-25-41(26-31-46)47-22-18-23-49-48-21-16-17-24-58(48)68-60(47)49/h13-17,19-22,24-39H,18,23H2,1-12H3
• InChIKey: VVWFLBUCXSSXBX-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.12
LogP ≤ 5	16.22
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 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723833) is 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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)B1c3ccc(C(C)(C)C)cc3N(c3ccc(C4=CCCc5c4sc4ccccc54)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 VVWFLBUCXSSXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65BN2S/c1-61(2,3)42-28-33-53(50(35-42)40-19-14-13-15-20-40)67-54-34-29-43(62(4,5)6)36-52(54)65-51-32-27-44(63(7,8)9)37-55(51)66(56-38-45(64(10,11)12)39-57(67)59(56)65)46-30-25-41(26-31-46)47-22-18-23-49-48-21-16-17-24-58(48)68-60(47)49/h13-17,19-22,24-39H,18,23H2,1-12H3.

What are the key properties of 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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?

4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 905.12 g/mol, XLogP of 16.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-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 170723833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).