11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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

C107H87BN4O — CID 174062058

About 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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

11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 174062058) has the molecular formula C107H87BN4O and a molecular weight of 1455.71 g/mol. Its IUPAC name is 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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: 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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: 174062058
• Molecular Formula: C107H87BN4O
• Molecular Weight: 1455.71 g/mol
• Exact Mass: 1454.70
• IUPAC Name: 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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: CC1=CC(C)c2cc(C(C)(C)C)ccc2N1c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C107H87BN4O/c1-65-53-66(2)109(93-51-46-75(59-83(65)93)105(3,4)5)78-47-49-91-96(64-78)112(104-86(69-33-20-14-21-34-69)62-77(107(9,10)11)63-87(104)70-35-22-15-23-36-70)98-58-74(72-44-50-94-88(54-72)82-40-28-39-81-79-37-24-26-41-92(79)110(94)102(81)82)57-97-101(98)108(91)90-48-43-73(71-45-52-100-89(55-71)80-38-25-27-42-99(80)113-100)56-95(90)111(97)103-84(67-29-16-12-17-30-67)60-76(106(6,7)8)61-85(103)68-31-18-13-19-32-68/h12-65H,1-11H3
• InChIKey: XXPYSZGRAGXZBD-UHFFFAOYSA-N
• XLogP: 27.87
• TPSA: 27.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.71
LogP ≤ 5	27.87
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 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 174062058) is 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 CC1=CC(C)c2cc(C(C)(C)C)ccc2N1c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc3c1B2c1ccc(-c2ccc4oc5ccccc5c4c2)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 XXPYSZGRAGXZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H87BN4O/c1-65-53-66(2)109(93-51-46-75(59-83(65)93)105(3,4)5)78-47-49-91-96(64-78)112(104-86(69-33-20-14-21-34-69)62-77(107(9,10)11)63-87(104)70-35-22-15-23-36-70)98-58-74(72-44-50-94-88(54-72)82-40-28-39-81-79-37-24-26-41-92(79)110(94)102(81)82)57-97-101(98)108(91)90-48-43-73(71-45-52-100-89(55-71)80-38-25-27-42-99(80)113-100)56-95(90)111(97)103-84(67-29-16-12-17-30-67)60-76(106(6,7)8)61-85(103)68-31-18-13-19-32-68/h12-65H,1-11H3.

What are the key properties of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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?

11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 1455.71 g/mol, XLogP of 27.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-5-(6-tert-butyl-2,4-dimethyl-4H-quinolin-1-yl)-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-dibenzofuran-2-yl-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 174062058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).