5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

C122H86BN5 — CID 168725873

About 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 168725873) has the molecular formula C122H86BN5 and a molecular weight of 1640.93 g/mol. Its IUPAC name is 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 168725873
• Molecular Formula: C122H86BN5
• Molecular Weight: 1640.93 g/mol
• Exact Mass: 1639.75
• IUPAC Name: 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc3c1B2c1ccc(-c2ccc4c(c2)c2cccc5c6ccccc6n4c52)cc1N3c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C122H86BN5/c1-121(2,3)87-56-49-75(50-57-87)84-67-98(77-29-11-7-12-30-77)119(99(68-84)78-31-13-8-14-32-78)127-112-71-83(81-54-63-110-102(65-81)96-43-27-41-94-92-39-21-25-47-108(92)125(110)117(94)96)53-61-104(112)123-105-62-60-89(124-106-45-23-19-37-90(106)91-38-20-24-46-107(91)124)74-113(105)128(120-100(79-33-15-9-16-34-79)69-85(70-101(120)80-35-17-10-18-36-80)76-51-58-88(59-52-76)122(4,5)6)115-73-86(72-114(127)116(115)123)82-55-64-111-103(66-82)97-44-28-42-95-93-40-22-26-48-109(93)126(111)118(95)97/h7-74H,1-6H3/i19D,20D,23D,24D,37D,38D,45D,46D
• InChIKey: MVWONPNRMHALSD-DGUVZDDOSA-N
• XLogP: 31.10
• TPSA: 20.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1640.93
LogP ≤ 5	31.10
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 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 168725873) is 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)c3cccc5c6ccccc6n4c53)cc3c1B2c1ccc(-c2ccc4c(c2)c2cccc5c6ccccc6n4c52)cc1N3c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1.

What is the InChIKey of 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 MVWONPNRMHALSD-DGUVZDDOSA-N. The full InChI is InChI=1S/C122H86BN5/c1-121(2,3)87-56-49-75(50-57-87)84-67-98(77-29-11-7-12-30-77)119(99(68-84)78-31-13-8-14-32-78)127-112-71-83(81-54-63-110-102(65-81)96-43-27-41-94-92-39-21-25-47-108(92)125(110)117(94)96)53-61-104(112)123-105-62-60-89(124-106-45-23-19-37-90(106)91-38-20-24-46-107(91)124)74-113(105)128(120-100(79-33-15-9-16-34-79)69-85(70-101(120)80-35-17-10-18-36-80)76-51-58-88(59-52-76)122(4,5)6)115-73-86(72-114(127)116(115)123)82-55-64-111-103(66-82)97-44-28-42-95-93-40-22-26-48-109(93)126(111)118(95)97/h7-74H,1-6H3/i19D,20D,23D,24D,37D,38D,45D,46D.

What are the key properties of 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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?

5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1640.93 g/mol, XLogP of 31.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis(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]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 168725873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).