14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C106H89BN2S2 — CID 171596252

About 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 171596252) has the molecular formula C106H89BN2S2 and a molecular weight of 1465.84 g/mol. Its IUPAC name is 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171596252
• Molecular Formula: C106H89BN2S2
• Molecular Weight: 1465.84 g/mol
• Exact Mass: 1464.66
• IUPAC Name: 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c2B3c2ccccc2N4c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C106H89BN2S2/c1-103(2,3)76-56-74(57-77(61-76)104(4,5)6)70-51-52-89-91(58-70)109(101-84(68-37-21-15-22-38-68)62-78(105(7,8)9)63-85(101)69-39-23-16-24-40-69)93-60-75(73-54-71(66-33-17-13-18-34-66)53-72(55-73)67-35-19-14-20-36-67)59-92-100(93)107(89)88-45-27-28-46-90(88)108(92)102-86(80-43-31-49-96-98(80)82-41-25-29-47-94(82)110-96)64-79(106(10,11)12)65-87(102)81-44-32-50-97-99(81)83-42-26-30-48-95(83)111-97/h13-65H,1-12H3
• InChIKey: QQJFIOGFNCSAOO-UHFFFAOYSA-N
• XLogP: 29.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1465.84
LogP ≤ 5	29.03
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 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 171596252) is 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc4c2B3c2ccccc2N4c2c(-c3cccc4sc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3sc4ccccc4c23)cc(C(C)(C)C)c1.

What is the InChIKey of 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is QQJFIOGFNCSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H89BN2S2/c1-103(2,3)76-56-74(57-77(61-76)104(4,5)6)70-51-52-89-91(58-70)109(101-84(68-37-21-15-22-38-68)62-78(105(7,8)9)63-85(101)69-39-23-16-24-40-69)93-60-75(73-54-71(66-33-17-13-18-34-66)53-72(55-73)67-35-19-14-20-36-67)59-92-100(93)107(89)88-45-27-28-46-90(88)108(92)102-86(80-43-31-49-96-98(80)82-41-25-29-47-94(82)110-96)64-79(106(10,11)12)65-87(102)81-44-32-50-97-99(81)83-42-26-30-48-95(83)111-97/h13-65H,1-12H3.

What are the key properties of 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1465.84 g/mol, XLogP of 29.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2,6-di(dibenzothiophen-1-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).