8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine

C114H91BN6 — CID 174136809

IUPAC8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(N(c5ccccc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc2c43)c(-c2ccccc2)c1
InChIInChI=1S/C114H91BN6/c1-112(2,3)80-51-61-104-96(66-80)97-67-81(113(4,5)6)52-62-105(97)119(104)86-57-59-98-106(70-86)120(88-64-78(74-33-15-10-16-34-74)63-79(65-88)75-35-17-11-18-36-75)108-72-89(116(83-41-23-14-24-42-83)84-53-55-85(56-54-84)117-100-47-29-25-43-90(100)91-44-26-30-48-101(91)117)73-109-110(108)115(98)99-60-58-87(118-102-49-31-27-45-92(102)93-46-28-32-50-103(93)118)71-107(99)121(109)111-94(76-37-19-12-20-38-76)68-82(114(7,8)9)69-95(111)77-39-21-13-22-40-77/h10-73H,1-9H3
InChIKeyQGIAFFLGSSSNTE-UHFFFAOYSA-N
MW1555.84 g/mol
LogP29.09
Rot. Bonds12

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine

8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine (PubChem CID 174136809) has the molecular formula C114H91BN6 and a molecular weight of 1555.84 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine.

Molecular Properties

Compound Name8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine
PubChem CID174136809
Molecular FormulaC114H91BN6
Molecular Weight1555.84 g/mol
Exact Mass1554.74
IUPAC Name8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(N(c5ccccc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc2c43)c(-c2ccccc2)c1
InChIInChI=1S/C114H91BN6/c1-112(2,3)80-51-61-104-96(66-80)97-67-81(113(4,5)6)52-62-105(97)119(104)86-57-59-98-106(70-86)120(88-64-78(74-33-15-10-16-34-74)63-79(65-88)75-35-17-11-18-36-75)108-72-89(116(83-41-23-14-24-42-83)84-53-55-85(56-54-84)117-100-47-29-25-43-90(100)91-44-26-30-48-101(91)117)73-109-110(108)115(98)99-60-58-87(118-102-49-31-27-45-92(102)93-46-28-32-50-103(93)118)71-107(99)121(109)111-94(76-37-19-12-20-38-76)68-82(114(7,8)9)69-95(111)77-39-21-13-22-40-77/h10-73H,1-9H3
InChIKeyQGIAFFLGSSSNTE-UHFFFAOYSA-N
XLogP29.09
TPSA24.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.84
LogP ≤ 529.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine with MolForge

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Related Compounds

9-[8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136752
14-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-11-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-N-phenyl-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-nonaen-5-amine
CID 174136730
14-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-11-(3-carbazol-9-ylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-8-(3,5-diphenylphenyl)-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 174136798
9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136751
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136766
9-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-11-(3,5-ditert-butylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136717
14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-di(carbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-8-(2,6-diphenylphenyl)-N-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-nonaen-5-amine
CID 174136661
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(3,5-diphenylphenyl)-17-phenyl-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136775
11-tert-butyl-17-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-N-phenyl-8-(3-phenylphenyl)-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-nonaen-5-amine
CID 174136781
11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-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 177093164
N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-nonaen-11-amine
CID 170669429
9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136714

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine?
The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine (CID 174136809) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine.
What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine?
The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4cc(N(c5ccccc5)c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc2c43)c(-c2ccccc2)c1.
What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine?
The InChIKey is QGIAFFLGSSSNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H91BN6/c1-112(2,3)80-51-61-104-96(66-80)97-67-81(113(4,5)6)52-62-105(97)119(104)86-57-59-98-106(70-86)120(88-64-78(74-33-15-10-16-34-74)63-79(65-88)75-35-17-11-18-36-75)108-72-89(116(83-41-23-14-24-42-83)84-53-55-85(56-54-84)117-100-47-29-25-43-90(100)91-44-26-30-48-101(91)117)73-109-110(108)115(98)99-60-58-87(118-102-49-31-27-45-92(102)93-46-28-32-50-103(93)118)71-107(99)121(109)111-94(76-37-19-12-20-38-76)68-82(114(7,8)9)69-95(111)77-39-21-13-22-40-77/h10-73H,1-9H3.
What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine?
8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine has a molecular weight of 1555.84 g/mol, XLogP of 29.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-N-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-nonaen-11-amine is sourced from PubChem (CID 174136809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).