8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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

C114H105BN4O — CID 171423585

IUPAC8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C114H105BN4O/c1-109(2,3)76-48-39-70(40-49-76)89-64-80(113(13,14)15)65-90(71-41-50-77(51-42-71)110(4,5)6)107(89)118-100-68-82(116-96-34-24-19-29-84(96)85-30-20-25-35-97(85)116)56-58-94(100)115-95-59-57-83(117-98-36-26-21-31-86(98)87-32-22-27-37-99(87)117)69-101(95)119(103-63-75(62-102(118)106(103)115)74-47-60-105-93(61-74)88-33-23-28-38-104(88)120-105)108-91(72-43-52-78(53-44-72)111(7,8)9)66-81(114(16,17)18)67-92(108)73-45-54-79(55-46-73)112(10,11)12/h19-69H,1-18H3/i19D,20D,21D,22D,24D,25D,26D,27D,29D,30D,31D,32D,34D,35D,36D,37D,56D,57D,58D,59D
InChIKeyPUXYYKBCCCJZMN-ZTYSXRNKSA-N
MW1578.06 g/mol
LogP29.98
Rot. Bonds9

About 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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

8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 171423585) has the molecular formula C114H105BN4O and a molecular weight of 1578.06 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 Name8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 CID171423585
Molecular FormulaC114H105BN4O
Molecular Weight1578.06 g/mol
Exact Mass1576.96
IUPAC Name8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C114H105BN4O/c1-109(2,3)76-48-39-70(40-49-76)89-64-80(113(13,14)15)65-90(71-41-50-77(51-42-71)110(4,5)6)107(89)118-100-68-82(116-96-34-24-19-29-84(96)85-30-20-25-35-97(85)116)56-58-94(100)115-95-59-57-83(117-98-36-26-21-31-86(98)87-32-22-27-37-99(87)117)69-101(95)119(103-63-75(62-102(118)106(103)115)74-47-60-105-93(61-74)88-33-23-28-38-104(88)120-105)108-91(72-43-52-78(53-44-72)111(7,8)9)66-81(114(16,17)18)67-92(108)73-45-54-79(55-46-73)112(10,11)12/h19-69H,1-18H3/i19D,20D,21D,22D,24D,25D,26D,27D,29D,30D,31D,32D,34D,35D,36D,37D,56D,57D,58D,59D
InChIKeyPUXYYKBCCCJZMN-ZTYSXRNKSA-N
XLogP29.98
TPSA29.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001578.06
LogP ≤ 529.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 with MolForge

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Related Compounds

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-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 171423552
11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725752
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 171423574
8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-yl-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 171423594
8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-3,4,19-trideuterio-11-dibenzofuran-2-yl-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 171423604
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 171423423
11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-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 171423440
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 171423478
11-(4-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 171423548
12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-oxa-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107541
14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-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 172526689
11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 171423485

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 171423585) is 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 PUXYYKBCCCJZMN-ZTYSXRNKSA-N. The full InChI is InChI=1S/C114H105BN4O/c1-109(2,3)76-48-39-70(40-49-76)89-64-80(113(13,14)15)65-90(71-41-50-77(51-42-71)110(4,5)6)107(89)118-100-68-82(116-96-34-24-19-29-84(96)85-30-20-25-35-97(85)116)56-58-94(100)115-95-59-57-83(117-98-36-26-21-31-86(98)87-32-22-27-37-99(87)117)69-101(95)119(103-63-75(62-102(118)106(103)115)74-47-60-105-93(61-74)88-33-23-28-38-104(88)120-105)108-91(72-43-52-78(53-44-72)111(7,8)9)66-81(114(16,17)18)67-92(108)73-45-54-79(55-46-73)112(10,11)12/h19-69H,1-18H3/i19D,20D,21D,22D,24D,25D,26D,27D,29D,30D,31D,32D,34D,35D,36D,37D,56D,57D,58D,59D.
What are the key properties of 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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?
8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 1578.06 g/mol, XLogP of 29.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-3,4,18,19-tetradeuterio-11-dibenzofuran-2-yl-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 171423585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).