11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

C114H89BN6 — CID 176827508

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176827508) has the molecular formula C114H89BN6 and a molecular weight of 1586.02 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176827508
• Molecular Formula: C114H89BN6
• Molecular Weight: 1586.02 g/mol
• Exact Mass: 1584.93
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc5N(c5ccc(C(C)(C)C)cc5-c5ccc(-c6cccc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c6)cc5)c5cc(C(C)(C)C)cc3c54)cc2)c1
• InChI: InChI=1S/C114H89BN6/c1-112(2,3)78-56-62-105(93(66-78)74-52-48-72(49-53-74)76-28-26-30-81(64-76)116-97-40-18-10-32-85(97)86-33-11-19-41-98(86)116)120-107-70-83(118-101-44-22-14-36-89(101)90-37-15-23-45-102(90)118)58-60-95(107)115-96-61-59-84(119-103-46-24-16-38-91(103)92-39-17-25-47-104(92)119)71-108(96)121(110-69-80(114(7,8)9)68-109(120)111(110)115)106-63-57-79(113(4,5)6)67-94(106)75-54-50-73(51-55-75)77-29-27-31-82(65-77)117-99-42-20-12-34-87(99)88-35-13-21-43-100(88)117/h10-71H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D
• InChIKey: ZADBKXHAZMNBRV-UVZPZDAHSA-N
• XLogP: 28.72
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1586.02
LogP ≤ 5	28.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176827508) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)cc5N(c5ccc(C(C)(C)C)cc5-c5ccc(-c6cccc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)c6)cc5)c5cc(C(C)(C)C)cc3c54)cc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ZADBKXHAZMNBRV-UVZPZDAHSA-N. The full InChI is InChI=1S/C114H89BN6/c1-112(2,3)78-56-62-105(93(66-78)74-52-48-72(49-53-74)76-28-26-30-81(64-76)116-97-40-18-10-32-85(97)86-33-11-19-41-98(86)116)120-107-70-83(118-101-44-22-14-36-89(101)90-37-15-23-45-102(90)118)58-60-95(107)115-96-61-59-84(119-103-46-24-16-38-91(103)92-39-17-25-47-104(92)119)71-108(96)121(110-69-80(114(7,8)9)68-109(120)111(110)115)106-63-57-79(113(4,5)6)67-94(106)75-54-50-73(51-55-75)77-29-27-31-82(65-77)117-99-42-20-12-34-87(99)88-35-13-21-43-100(88)117/h10-71H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1586.02 g/mol, XLogP of 28.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]phenyl]phenyl]-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176827508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).