11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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

C138H107BN4 — CID 176790286

IUPAC11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C138H107BN4/c1-136(2,3)102-82-119(111-62-38-34-58-107(111)94-50-26-14-27-51-94)134(120(83-102)112-63-39-35-59-108(112)95-52-28-15-29-53-95)142-129-88-105(140-125-74-66-98(90-42-18-10-19-43-90)78-115(125)116-79-99(67-75-126(116)140)91-44-20-11-21-45-91)70-72-123(129)139-124-73-71-106(141-127-76-68-100(92-46-22-12-23-47-92)80-117(127)118-81-101(69-77-128(118)141)93-48-24-13-25-49-93)89-130(124)143(132-87-104(138(7,8)9)86-131(142)133(132)139)135-121(113-64-40-36-60-109(113)96-54-30-16-31-55-96)84-103(137(4,5)6)85-122(135)114-65-41-37-61-110(114)97-56-32-17-33-57-97/h10-89H,1-9H3
InChIKeyUIAPJGXYIQTBFN-UHFFFAOYSA-N
MW1832.21 g/mol
LogP35.86
Rot. Bonds16

About 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 176790286) has the molecular formula C138H107BN4 and a molecular weight of 1832.21 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 CID176790286
Molecular FormulaC138H107BN4
Molecular Weight1832.21 g/mol
Exact Mass1830.86
IUPAC Name11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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
SMILESCC(C)(C)c1cc(-c2ccccc2-c2ccccc2)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C138H107BN4/c1-136(2,3)102-82-119(111-62-38-34-58-107(111)94-50-26-14-27-51-94)134(120(83-102)112-63-39-35-59-108(112)95-52-28-15-29-53-95)142-129-88-105(140-125-74-66-98(90-42-18-10-19-43-90)78-115(125)116-79-99(67-75-126(116)140)91-44-20-11-21-45-91)70-72-123(129)139-124-73-71-106(141-127-76-68-100(92-46-22-12-23-47-92)80-117(127)118-81-101(69-77-128(118)141)93-48-24-13-25-49-93)89-130(124)143(132-87-104(138(7,8)9)86-131(142)133(132)139)135-121(113-64-40-36-60-109(113)96-54-30-16-31-55-96)84-103(137(4,5)6)85-122(135)114-65-41-37-61-110(114)97-56-32-17-33-57-97/h10-89H,1-9H3
InChIKeyUIAPJGXYIQTBFN-UHFFFAOYSA-N
XLogP35.86
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001832.21
LogP ≤ 535.86
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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-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 177093178
11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-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 174061481
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-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 177102966
8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-methyl-6-phenylcarbazol-9-yl)-11-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 177093333
12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-9-yl)-10,39,56-triphenyl-8,41,56-triaza-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 177107540
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177081170
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-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 168725892
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
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-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-nonaene
CID 177078354
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
12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-8,41,56-triaza-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 177107478
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(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 171423589

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 176790286) is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 CC(C)(C)c1cc(-c2ccccc2-c2ccccc2)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4N(c4c(-c5ccccc5-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 UIAPJGXYIQTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H107BN4/c1-136(2,3)102-82-119(111-62-38-34-58-107(111)94-50-26-14-27-51-94)134(120(83-102)112-63-39-35-59-108(112)95-52-28-15-29-53-95)142-129-88-105(140-125-74-66-98(90-42-18-10-19-43-90)78-115(125)116-79-99(67-75-126(116)140)91-44-20-11-21-45-91)70-72-123(129)139-124-73-71-106(141-127-76-68-100(92-46-22-12-23-47-92)80-117(127)118-81-101(69-77-128(118)141)93-48-24-13-25-49-93)89-130(124)143(132-87-104(138(7,8)9)86-131(142)133(132)139)135-121(113-64-40-36-60-109(113)96-54-30-16-31-55-96)84-103(137(4,5)6)85-122(135)114-65-41-37-61-110(114)97-56-32-17-33-57-97/h10-89H,1-9H3.
What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 1832.21 g/mol, XLogP of 35.86, 16 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-2,6-bis(2-phenylphenyl)phenyl]-5,17-bis(3,6-diphenylcarbazol-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 176790286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).