8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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

C116H127BN4 — CID 177103036

IUPAC8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1cc(-c3cccc(C(C)(C)C)c3)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C116H127BN4/c1-108(2,3)70-76-60-91(74-38-34-42-80(58-74)112(13,14)15)101(68-89(76)72-36-32-40-78(56-72)110(7,8)9)120-103-66-85(118-97-46-30-28-44-87(97)93-62-82(114(19,20)21)48-54-99(93)118)50-52-95(103)117-96-53-51-86(119-98-47-31-29-45-88(98)94-63-83(115(22,23)24)49-55-100(94)119)67-104(96)121(106-65-84(116(25,26)27)64-105(120)107(106)117)102-69-90(73-37-33-41-79(57-73)111(10,11)12)77(71-109(4,5)6)61-92(102)75-39-35-43-81(59-75)113(16,17)18/h28-69H,70-71H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D
InChIKeyUDDUHQNRXNDSMN-VPURZBCMSA-N
MW1596.18 g/mol
LogP30.89
Rot. Bonds10

About 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 (PubChem CID 177103036) has the molecular formula C116H127BN4 and a molecular weight of 1596.18 g/mol. Its IUPAC name is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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.

Molecular Properties

Compound Name8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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
PubChem CID177103036
Molecular FormulaC116H127BN4
Molecular Weight1596.18 g/mol
Exact Mass1595.07
IUPAC Name8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1cc(-c3cccc(C(C)(C)C)c3)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C116H127BN4/c1-108(2,3)70-76-60-91(74-38-34-42-80(58-74)112(13,14)15)101(68-89(76)72-36-32-40-78(56-72)110(7,8)9)120-103-66-85(118-97-46-30-28-44-87(97)93-62-82(114(19,20)21)48-54-99(93)118)50-52-95(103)117-96-53-51-86(119-98-47-31-29-45-88(98)94-63-83(115(22,23)24)49-55-100(94)119)67-104(96)121(106-65-84(116(25,26)27)64-105(120)107(106)117)102-69-90(73-37-33-41-79(57-73)111(10,11)12)77(71-109(4,5)6)61-92(102)75-39-35-43-81(59-75)113(16,17)18/h28-69H,70-71H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D
InChIKeyUDDUHQNRXNDSMN-VPURZBCMSA-N
XLogP30.89
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001596.18
LogP ≤ 530.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 with MolForge

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Related Compounds

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-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 177102908
11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177103400
8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177103163
8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177102970
11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177102863
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
8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177103180
11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177102824
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
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
5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)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 177102860
8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-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 177102822

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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?
The IUPAC name of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 177103036) is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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.
What is the SMILES notation for 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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?
The canonical SMILES for 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1cc(-c3cccc(C(C)(C)C)c3)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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?
The InChIKey is UDDUHQNRXNDSMN-VPURZBCMSA-N. The full InChI is InChI=1S/C116H127BN4/c1-108(2,3)70-76-60-91(74-38-34-42-80(58-74)112(13,14)15)101(68-89(76)72-36-32-40-78(56-72)110(7,8)9)120-103-66-85(118-97-46-30-28-44-87(97)93-62-82(114(19,20)21)48-54-99(93)118)50-52-95(103)117-96-53-51-86(119-98-47-31-29-45-88(98)94-63-83(115(22,23)24)49-55-100(94)119)67-104(96)121(106-65-84(116(25,26)27)64-105(120)107(106)117)102-69-90(73-37-33-41-79(57-73)111(10,11)12)77(71-109(4,5)6)61-92(102)75-39-35-43-81(59-75)113(16,17)18/h28-69H,70-71H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D.
What are the key properties of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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?
8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 has a molecular weight of 1596.18 g/mol, XLogP of 30.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(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 is sourced from PubChem (CID 177103036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).