11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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

C114H87BN4O2 — CID 171736937

IUPAC11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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)c(N2c3ccc(-c4cccc5c4oc4ccc(-n6c7ccccc7c7ccccc76)cc45)cc3B3c4cc(-c5cccc6c5oc5ccc(-n7c8ccccc8c8ccccc87)cc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
InChIInChI=1S/C114H87BN4O2/c1-112(2,3)76-62-89(70-32-14-10-15-33-70)108(90(63-76)71-34-16-11-17-35-71)118-101-56-52-74(81-44-30-46-87-93-68-79(54-58-105(93)120-110(81)87)116-97-48-26-22-40-83(97)84-41-23-27-49-98(84)116)60-95(101)115-96-61-75(82-45-31-47-88-94-69-80(55-59-106(94)121-111(82)88)117-99-50-28-24-42-85(99)86-43-25-29-51-100(86)117)53-57-102(96)119(104-67-78(114(7,8)9)66-103(118)107(104)115)109-91(72-36-18-12-19-37-72)64-77(113(4,5)6)65-92(109)73-38-20-13-21-39-73/h10-69H,1-9H3
InChIKeyQZIUJUHWLXHELE-UHFFFAOYSA-N
MW1555.79 g/mol
LogP29.66
Rot. Bonds10

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 171736937) has the molecular formula C114H87BN4O2 and a molecular weight of 1555.79 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 CID171736937
Molecular FormulaC114H87BN4O2
Molecular Weight1555.79 g/mol
Exact Mass1554.69
IUPAC Name11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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)c(N2c3ccc(-c4cccc5c4oc4ccc(-n6c7ccccc7c7ccccc76)cc45)cc3B3c4cc(-c5cccc6c5oc5ccc(-n7c8ccccc8c8ccccc87)cc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
InChIInChI=1S/C114H87BN4O2/c1-112(2,3)76-62-89(70-32-14-10-15-33-70)108(90(63-76)71-34-16-11-17-35-71)118-101-56-52-74(81-44-30-46-87-93-68-79(54-58-105(93)120-110(81)87)116-97-48-26-22-40-83(97)84-41-23-27-49-98(84)116)60-95(101)115-96-61-75(82-45-31-47-88-94-69-80(55-59-106(94)121-111(82)88)117-99-50-28-24-42-85(99)86-43-25-29-51-100(86)117)53-57-102(96)119(104-67-78(114(7,8)9)66-103(118)107(104)115)109-91(72-36-18-12-19-37-72)64-77(113(4,5)6)65-92(109)73-38-20-13-21-39-73/h10-69H,1-9H3
InChIKeyQZIUJUHWLXHELE-UHFFFAOYSA-N
XLogP29.66
TPSA42.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.79
LogP ≤ 529.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-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 171736873
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-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-nonaene
CID 171736870
11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 176873632
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
5,51-bis([1]benzofuro[2,3-a]carbazol-12-yl)-44-tert-butyl-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 177107531
8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-4-dibenzofuran-4-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-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 176873696
2-[4-[11-tert-butyl-14-[4-(2-cyanophenyl)-2,6-diphenylphenyl]-4,18-di(dibenzofuran-4-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-nonaen-8-yl]-3,5-diphenylphenyl]benzonitrile
CID 171736884
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
18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
CID 177058662
15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 176617246
8,14-bis[2,4-bis(3-tert-butylphenyl)dibenzofuran-1-yl]-11-tert-butyl-17-(3-phenylcarbazol-9-yl)-4-(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-nonaene
CID 177067445
11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-(4-butyl-2-phenyldibenzofuran-3-yl)-17-carbazol-9-yl-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 176736193

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 171736937) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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)c(N2c3ccc(-c4cccc5c4oc4ccc(-n6c7ccccc7c7ccccc76)cc45)cc3B3c4cc(-c5cccc6c5oc5ccc(-n7c8ccccc8c8ccccc87)cc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.
What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 QZIUJUHWLXHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H87BN4O2/c1-112(2,3)76-62-89(70-32-14-10-15-33-70)108(90(63-76)71-34-16-11-17-35-71)118-101-56-52-74(81-44-30-46-87-93-68-79(54-58-105(93)120-110(81)87)116-97-48-26-22-40-83(97)84-41-23-27-49-98(84)116)60-95(101)115-96-61-75(82-45-31-47-88-94-69-80(55-59-106(94)121-111(82)88)117-99-50-28-24-42-85(99)86-43-25-29-51-100(86)117)53-57-102(96)119(104-67-78(114(7,8)9)66-103(118)107(104)115)109-91(72-36-18-12-19-37-72)64-77(113(4,5)6)65-92(109)73-38-20-13-21-39-73/h10-69H,1-9H3.
What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 1555.79 g/mol, XLogP of 29.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-bis(8-carbazol-9-yldibenzofuran-4-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 171736937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).