14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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

C69H63BN2O2S — CID 171422594

About 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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

14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 171422594) has the molecular formula C69H63BN2O2S and a molecular weight of 995.15 g/mol. Its IUPAC name is 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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: 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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: 171422594
• Molecular Formula: C69H63BN2O2S
• Molecular Weight: 995.15 g/mol
• Exact Mass: 994.47
• IUPAC Name: 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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: Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C69H63BN2O2S/c1-42-33-60-66-61(34-42)72(53-36-47(43-15-21-49(22-16-43)67(2,3)4)35-48(37-53)44-17-23-50(24-18-44)68(5,6)7)58-28-20-45(46-19-27-55-54-13-11-12-14-64(54)75-65(55)39-46)38-56(58)70(66)57-40-51(69(8,9)10)25-29-59(57)71(60)52-26-30-62-63(41-52)74-32-31-73-62/h11-30,33-41H,31-32H2,1-10H3
• InChIKey: GPDMSOKSSRXCNR-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.15
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 171422594) is 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 Cc1cc2c3c(c1)N(c1ccc4c(c1)OCCO4)c1ccc(C(C)(C)C)cc1B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 GPDMSOKSSRXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63BN2O2S/c1-42-33-60-66-61(34-42)72(53-36-47(43-15-21-49(22-16-43)67(2,3)4)35-48(37-53)44-17-23-50(24-18-44)68(5,6)7)58-28-20-45(46-19-27-55-54-13-11-12-14-64(54)75-65(55)39-46)38-56(58)70(66)57-40-51(69(8,9)10)25-29-59(57)71(60)52-26-30-62-63(41-52)74-32-31-73-62/h11-30,33-41H,31-32H2,1-10H3.

What are the key properties of 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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?

14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 995.15 g/mol, XLogP of 17.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 171422594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).