4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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

C120H72BN3O4 — CID 177067542

IUPAC4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1cc(-c2cccc4oc5ccccc5c24)ccc1N3c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C120H72BN3O4/c1-6-27-73(28-7-1)76-49-53-80(54-50-76)94-71-96(78-33-12-4-13-34-78)119-114(92-40-19-24-46-109(92)127-119)117(94)123-103-64-59-84(87-42-26-48-111-113(87)91-39-18-23-45-108(91)125-111)66-100(103)121-99-62-60-86(122-101-43-21-16-37-88(101)98-65-82(58-63-102(98)122)75-31-10-3-11-32-75)70-104(99)124(106-68-85(67-105(123)116(106)121)83-57-61-90-89-38-17-22-44-107(89)126-112(90)69-83)118-95(81-55-51-77(52-56-81)74-29-8-2-9-30-74)72-97(79-35-14-5-15-36-79)120-115(118)93-41-20-25-47-110(93)128-120/h1-72H/i16D,21D,37D,43D,58D,63D,65D
InChIKeyONYIMYNNBDCHBA-IETDETRPSA-N
MW1637.77 g/mol
LogP31.47
Rot. Bonds12

About 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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

4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 (PubChem CID 177067542) has the molecular formula C120H72BN3O4 and a molecular weight of 1637.77 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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.

Molecular Properties

Compound Name4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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
PubChem CID177067542
Molecular FormulaC120H72BN3O4
Molecular Weight1637.77 g/mol
Exact Mass1636.61
IUPAC Name4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1cc(-c2cccc4oc5ccccc5c24)ccc1N3c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c2oc3ccccc3c12
InChIInChI=1S/C120H72BN3O4/c1-6-27-73(28-7-1)76-49-53-80(54-50-76)94-71-96(78-33-12-4-13-34-78)119-114(92-40-19-24-46-109(92)127-119)117(94)123-103-64-59-84(87-42-26-48-111-113(87)91-39-18-23-45-108(91)125-111)66-100(103)121-99-62-60-86(122-101-43-21-16-37-88(101)98-65-82(58-63-102(98)122)75-31-10-3-11-32-75)70-104(99)124(106-68-85(67-105(123)116(106)121)83-57-61-90-89-38-17-22-44-107(89)126-112(90)69-83)118-95(81-55-51-77(52-56-81)74-29-8-2-9-30-74)72-97(79-35-14-5-15-36-79)120-115(118)93-41-20-25-47-110(93)128-120/h1-72H/i16D,21D,37D,43D,58D,63D,65D
InChIKeyONYIMYNNBDCHBA-IETDETRPSA-N
XLogP31.47
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.77
LogP ≤ 531.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 with MolForge

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Related Compounds

5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 177067478
11-tert-butyl-8,14-bis(4-tert-butyl-2-phenyldibenzofuran-1-yl)-5-(3,5-ditert-butylphenyl)-17-[1,2,3,4,5,7,8-heptadeuterio-6-(3-phenylphenyl)carbazol-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 177067571
9-[11-tert-butyl-18-dibenzofuran-1-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-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
CID 171399712
14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-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 172526689
11-tert-butyl-5-dibenzofuran-2-yl-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 168725752
12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 177107541
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
9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-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-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
CID 177067618
11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-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 176650481
21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 176599895
11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(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 177078378
[4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(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-nonaen-4-yl]phenyl]-triphenylsilane
CID 177089530

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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?
The IUPAC name of 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 177067542) is 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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.
What is the SMILES notation for 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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?
The canonical SMILES for 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(-c3ccc4c(c3)oc3ccccc34)cc3c1B2c1cc(-c2cccc4oc5ccccc5c24)ccc1N3c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c2oc3ccccc3c12.
What is the InChIKey of 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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?
The InChIKey is ONYIMYNNBDCHBA-IETDETRPSA-N. The full InChI is InChI=1S/C120H72BN3O4/c1-6-27-73(28-7-1)76-49-53-80(54-50-76)94-71-96(78-33-12-4-13-34-78)119-114(92-40-19-24-46-109(92)127-119)117(94)123-103-64-59-84(87-42-26-48-111-113(87)91-39-18-23-45-108(91)125-111)66-100(103)121-99-62-60-86(122-101-43-21-16-37-88(101)98-65-82(58-63-102(98)122)75-31-10-3-11-32-75)70-104(99)124(106-68-85(67-105(123)116(106)121)83-57-61-90-89-38-17-22-44-107(89)126-112(90)69-83)118-95(81-55-51-77(52-56-81)74-29-8-2-9-30-74)72-97(79-35-14-5-15-36-79)120-115(118)93-41-20-25-47-110(93)128-120/h1-72H/i16D,21D,37D,43D,58D,63D,65D.
What are the key properties of 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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?
4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 has a molecular weight of 1637.77 g/mol, XLogP of 31.47, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-1-yl-11-dibenzofuran-3-yl-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 is sourced from PubChem (CID 177067542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).