8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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

C117H121BN4 — CID 171721494

About 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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

8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 171721494) has the molecular formula C117H121BN4 and a molecular weight of 1616.23 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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: 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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: 171721494
• Molecular Formula: C117H121BN4
• Molecular Weight: 1616.23 g/mol
• Exact Mass: 1615.11
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C117H121BN4/c1-71(2)78-61-92(72(3)4)108(93(62-78)73(5)6)79-63-106-109-107(64-79)122(111-96(76-39-35-43-82(59-76)114(13,14)15)67-85(117(22,23)24)68-97(111)77-40-36-44-83(60-77)115(16,17)18)105-70-87(120-102-51-31-27-47-90(102)91-48-28-32-52-103(91)120)54-56-99(105)118(109)98-55-53-86(119-100-49-29-25-45-88(100)89-46-26-30-50-101(89)119)69-104(98)121(106)110-94(74-37-33-41-80(57-74)112(7,8)9)65-84(116(19,20)21)66-95(110)75-38-34-42-81(58-75)113(10,11)12/h25-73H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,69D,70D
• InChIKey: XHACTTVWWYUGJR-NAKMQBPMSA-N
• XLogP: 31.45
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.23
LogP ≤ 5	31.45
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 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 171721494) is 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 XHACTTVWWYUGJR-NAKMQBPMSA-N. The full InChI is InChI=1S/C117H121BN4/c1-71(2)78-61-92(72(3)4)108(93(62-78)73(5)6)79-63-106-109-107(64-79)122(111-96(76-39-35-43-82(59-76)114(13,14)15)67-85(117(22,23)24)68-97(111)77-40-36-44-83(60-77)115(16,17)18)105-70-87(120-102-51-31-27-47-90(102)91-48-28-32-52-103(91)120)54-56-99(105)118(109)98-55-53-86(119-100-49-29-25-45-88(100)89-46-26-30-50-101(89)119)69-104(98)121(106)110-94(74-37-33-41-80(57-74)112(7,8)9)65-84(116(19,20)21)66-95(110)75-38-34-42-81(58-75)113(10,11)12/h25-73H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,32D,45D,46D,47D,48D,49D,50D,51D,52D,53D,54D,55D,56D,69D,70D.

What are the key properties of 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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?

8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 1616.23 g/mol, XLogP of 31.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-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 171721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).