5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene

C66H59BN2S2 — CID 170723995

About 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene

5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene (PubChem CID 170723995) has the molecular formula C66H59BN2S2 and a molecular weight of 955.16 g/mol. Its IUPAC name is 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 170723995
• Molecular Formula: C66H59BN2S2
• Molecular Weight: 955.16 g/mol
• Exact Mass: 954.42
• IUPAC Name: 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccc(C3=CCCc4c3sc3ccccc43)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C66H59BN2S2/c1-64(2,3)42-28-34-53-55(36-42)68(45-30-24-40(25-31-45)47-18-14-20-51-49-16-10-12-22-59(49)70-62(47)51)57-38-44(66(7,8)9)39-58-61(57)67(53)54-35-29-43(65(4,5)6)37-56(54)69(58)46-32-26-41(27-33-46)48-19-15-21-52-50-17-11-13-23-60(50)71-63(48)52/h10-14,16-20,22-39H,15,21H2,1-9H3
• InChIKey: XFDLQCLXCNODQO-UHFFFAOYSA-N
• XLogP: 17.29
• 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	955.16
LogP ≤ 5	17.29
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 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene (CID 170723995) is 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)N(c1ccc(C3=CCCc4c3sc3ccccc43)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is XFDLQCLXCNODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2S2/c1-64(2,3)42-28-34-53-55(36-42)68(45-30-24-40(25-31-45)47-18-14-20-51-49-16-10-12-22-59(49)70-62(47)51)57-38-44(66(7,8)9)39-58-61(57)67(53)54-35-29-43(65(4,5)6)37-56(54)69(58)46-32-26-41(27-33-46)48-19-15-21-52-50-17-11-13-23-60(50)71-63(48)52/h10-14,16-20,22-39H,15,21H2,1-9H3.

What are the key properties of 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene?

5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 955.16 g/mol, XLogP of 17.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170723995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).