18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C59H57BN2S — CID 163461108

About 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 163461108) has the molecular formula C59H57BN2S and a molecular weight of 837.00 g/mol. Its IUPAC name is 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 163461108
• Molecular Formula: C59H57BN2S
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.43
• IUPAC Name: 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H57BN2S/c1-36-30-50-55-51(31-36)62(47-19-15-21-53-54(47)40-18-13-14-20-52(40)63-53)48-32-38(37-16-11-10-12-17-37)22-25-45(48)60(55)46-34-43-44(59(8,9)29-28-58(43,6)7)35-49(46)61(50)39-23-24-41-42(33-39)57(4,5)27-26-56(41,2)3/h10-25,30-35H,26-29H2,1-9H3
• InChIKey: BOQLUHVRSGVTRM-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	14.81
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 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 163461108) is 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is BOQLUHVRSGVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2S/c1-36-30-50-55-51(31-36)62(47-19-15-21-53-54(47)40-18-13-14-20-52(40)63-53)48-32-38(37-16-11-10-12-17-37)22-25-45(48)60(55)46-34-43-44(59(8,9)29-28-58(43,6)7)35-49(46)61(50)39-23-24-41-42(33-39)57(4,5)27-26-56(41,2)3/h10-25,30-35H,26-29H2,1-9H3.

What are the key properties of 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 837.00 g/mol, XLogP of 14.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-1-yl-5,5,8,8,15-pentamethyl-21-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 163461108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).