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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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

C117H84BN3O — CID 174061486

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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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

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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 174061486) has the molecular formula C117H84BN3O and a molecular weight of 1558.79 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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: 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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: 174061486
• Molecular Formula: C117H84BN3O
• Molecular Weight: 1558.79 g/mol
• Exact Mass: 1557.67
• 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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)c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccc6oc7ccccc7c6c5)ccc4B4c5ccc(C6c7ccccc7-c7ccccc76)cc5N(c5c(-c6ccccc6)cc(-c6ccc(C(C)(C)C)cc6)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C117H84BN3O/c1-116(2,3)85-54-46-72(47-55-85)82-64-95(74-28-11-7-12-29-74)114(96(65-82)75-30-13-8-14-31-75)120-105-68-80(78-53-61-110-100(63-78)90-39-24-26-45-109(90)122-110)50-58-101(105)118-102-59-51-81(111-91-40-21-19-36-87(91)88-37-20-22-41-92(88)111)69-106(102)121(115-97(76-32-15-9-16-33-76)66-83(67-98(115)77-34-17-10-18-35-77)73-48-56-86(57-49-73)117(4,5)6)108-71-84(70-107(120)112(108)118)79-52-60-104-99(62-79)94-43-27-42-93-89-38-23-25-44-103(89)119(104)113(93)94/h7-71,111H,1-6H3
• InChIKey: LOXIFKUHTKFQEB-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 24.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.79
LogP ≤ 5	29.91
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 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 174061486) 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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)c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccc6oc7ccccc7c6c5)ccc4B4c5ccc(C6c7ccccc7-c7ccccc76)cc5N(c5c(-c6ccccc6)cc(-c6ccc(C(C)(C)C)cc6)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6cccc8c9ccccc9n7c86)cc3c54)c(-c3ccccc3)c2)cc1.

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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 LOXIFKUHTKFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H84BN3O/c1-116(2,3)85-54-46-72(47-55-85)82-64-95(74-28-11-7-12-29-74)114(96(65-82)75-30-13-8-14-31-75)120-105-68-80(78-53-61-110-100(63-78)90-39-24-26-45-109(90)122-110)50-58-101(105)118-102-59-51-81(111-91-40-21-19-36-87(91)88-37-20-22-41-92(88)111)69-106(102)121(115-97(76-32-15-9-16-33-76)66-83(67-98(115)77-34-17-10-18-35-77)73-48-56-86(57-49-73)117(4,5)6)108-71-84(70-107(120)112(108)118)79-52-60-104-99(62-79)94-43-27-42-93-89-38-23-25-44-103(89)119(104)113(93)94/h7-71,111H,1-6H3.

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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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?

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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 1558.79 g/mol, XLogP of 29.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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)-8,14-bis[4-(4-tert-butylphenyl)-2,6-diphenylphenyl]-5-dibenzofuran-2-yl-17-(9H-fluoren-9-yl)-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 174061486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).