11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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

C118H115BN4 — CID 171730394

IUPAC11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-c1ccc2c(c1)N(c1c(-c3cccc(-c4cccc(C(C)(C)C)c4)c3)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C118H115BN4/c1-112(2,3)82-44-32-38-76(62-82)74-36-30-40-78(60-74)95-66-86(116(13,14)15)68-97(80-42-34-46-84(64-80)114(7,8)9)110(95)122-105-72-89(120-101-52-26-22-48-91(101)92-49-23-27-53-102(92)120)56-58-99(105)119-100-59-57-90(121-103-54-28-24-50-93(103)94-51-25-29-55-104(94)121)73-106(100)123(108-71-88(118(19,20)21)70-107(122)109(108)119)111-96(79-41-31-37-75(61-79)77-39-33-45-83(63-77)113(4,5)6)67-87(117(16,17)18)69-98(111)81-43-35-47-85(65-81)115(10,11)12/h22-73H,1-21H3/i22D,23D,24D,25D,26D,27D,28D,29D,48D,49D,50D,51D,52D,53D,54D,55D
InChIKeyYLNGEUQWSBIVPB-RAGHMZBSSA-N
MW1616.16 g/mol
LogP31.05
Rot. Bonds10

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 171730394) has the molecular formula C118H115BN4 and a molecular weight of 1616.16 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 Name11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 CID171730394
Molecular FormulaC118H115BN4
Molecular Weight1616.16 g/mol
Exact Mass1615.02
IUPAC Name11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-c1ccc2c(c1)N(c1c(-c3cccc(-c4cccc(C(C)(C)C)c4)c3)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C118H115BN4/c1-112(2,3)82-44-32-38-76(62-82)74-36-30-40-78(60-74)95-66-86(116(13,14)15)68-97(80-42-34-46-84(64-80)114(7,8)9)110(95)122-105-72-89(120-101-52-26-22-48-91(101)92-49-23-27-53-102(92)120)56-58-99(105)119-100-59-57-90(121-103-54-28-24-50-93(103)94-51-25-29-55-104(94)121)73-106(100)123(108-71-88(118(19,20)21)70-107(122)109(108)119)111-96(79-41-31-37-75(61-79)77-39-33-45-83(63-77)113(4,5)6)67-87(117(16,17)18)69-98(111)81-43-35-47-85(65-81)115(10,11)12/h22-73H,1-21H3/i22D,23D,24D,25D,26D,27D,28D,29D,48D,49D,50D,51D,52D,53D,54D,55D
InChIKeyYLNGEUQWSBIVPB-RAGHMZBSSA-N
XLogP31.05
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.16
LogP ≤ 531.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 with MolForge

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Related Compounds

8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)phenyl]phenyl]-11-(3,5-ditert-butylphenyl)-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 171730461
11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-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 171730473
11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-tert-butyl-5-phenylphenyl)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 171730451
11-tert-butyl-8,14-bis[2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylphenyl]-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 171730486
11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-4-(3,5-ditert-butylphenyl)-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 171730475
11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]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 171730392
11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-[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 176827533
4,11-ditert-butyl-8,14-bis(4-tert-butyl-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 177109527
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-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 167401263
12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 177107497
8,14-bis[2,6-bis(3-tert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-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 177102865
11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)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 176650361

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 171730394) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-c1ccc2c(c1)N(c1c(-c3cccc(-c4cccc(C(C)(C)C)c4)c3)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3cccc(C(C)(C)C)c3)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 YLNGEUQWSBIVPB-RAGHMZBSSA-N. The full InChI is InChI=1S/C118H115BN4/c1-112(2,3)82-44-32-38-76(62-82)74-36-30-40-78(60-74)95-66-86(116(13,14)15)68-97(80-42-34-46-84(64-80)114(7,8)9)110(95)122-105-72-89(120-101-52-26-22-48-91(101)92-49-23-27-53-102(92)120)56-58-99(105)119-100-59-57-90(121-103-54-28-24-50-93(103)94-51-25-29-55-104(94)121)73-106(100)123(108-71-88(118(19,20)21)70-107(122)109(108)119)111-96(79-41-31-37-75(61-79)77-39-33-45-83(63-77)113(4,5)6)67-87(117(16,17)18)69-98(111)81-43-35-47-85(65-81)115(10,11)12/h22-73H,1-21H3/i22D,23D,24D,25D,26D,27D,28D,29D,48D,49D,50D,51D,52D,53D,54D,55D.
What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 1616.16 g/mol, XLogP of 31.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-[3-(3-tert-butylphenyl)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 171730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).