5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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

C115H75BN4O — CID 177093199

IUPAC5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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
SMILESCc1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cccc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C115H75BN4O/c1-74-63-98(78-35-12-5-13-36-78)115(99(64-74)87-44-27-42-84(68-87)82-40-25-38-80(66-82)76-31-8-3-9-32-76)120-108-73-90(118-105-54-21-16-47-95(105)96-48-17-22-55-106(96)118)59-61-102(108)116-101-60-58-89(117-103-52-19-14-45-93(103)94-46-15-20-53-104(94)117)72-107(101)119(109-70-88(71-110(120)113(109)116)85-57-62-112-100(69-85)97-49-18-23-56-111(97)121-112)114-91(77-33-10-4-11-34-77)50-28-51-92(114)86-43-26-41-83(67-86)81-39-24-37-79(65-81)75-29-6-2-7-30-75/h2-73H,1H3
InChIKeyNEGAHPAGRXDBGI-UHFFFAOYSA-N
MW1539.70 g/mol
LogP29.17
Rot. Bonds13

About 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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

5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 (PubChem CID 177093199) has the molecular formula C115H75BN4O and a molecular weight of 1539.70 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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.

Molecular Properties

Compound Name5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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
PubChem CID177093199
Molecular FormulaC115H75BN4O
Molecular Weight1539.70 g/mol
Exact Mass1538.60
IUPAC Name5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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
SMILESCc1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cccc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C115H75BN4O/c1-74-63-98(78-35-12-5-13-36-78)115(99(64-74)87-44-27-42-84(68-87)82-40-25-38-80(66-82)76-31-8-3-9-32-76)120-108-73-90(118-105-54-21-16-47-95(105)96-48-17-22-55-106(96)118)59-61-102(108)116-101-60-58-89(117-103-52-19-14-45-93(103)94-46-15-20-53-104(94)117)72-107(101)119(109-70-88(71-110(120)113(109)116)85-57-62-112-100(69-85)97-49-18-23-56-111(97)121-112)114-91(77-33-10-4-11-34-77)50-28-51-92(114)86-43-26-41-83(67-86)81-39-24-37-79(65-81)75-29-6-2-7-30-75/h2-73H,1H3
InChIKeyNEGAHPAGRXDBGI-UHFFFAOYSA-N
XLogP29.17
TPSA29.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.70
LogP ≤ 529.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 with MolForge

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Related Compounds

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CID 176815103
5,17-di(carbazol-9-yl)-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-propan-2-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 177093224
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
5-carbazol-9-yl-8,14-bis(2,6-diphenylphenyl)-11,17-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 174061461
21-[2,6-bis(3-phenylphenyl)phenyl]-18,24-bis(3-phenylcarbazol-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
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11-(4-carbazol-9-yldibenzofuran-2-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-bis(2-phenylphenyl)-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 169283453
8-(4-tert-butyl-2,6-diphenylphenyl)-5-dibenzofuran-2-yl-17-(3,5-ditert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-11-(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 168725876
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
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
5,11-di(carbazol-9-yl)-17-(3-carbazol-9-ylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-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 174136670
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
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15,21-bis[2,6-bis(3-phenylphenyl)phenyl]-18-phenyl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
CID 168831494

Frequently Asked Questions

What is the IUPAC name of 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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?
The IUPAC name of 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 177093199) is 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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.
What is the SMILES notation for 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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?
The canonical SMILES for 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 is Cc1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cccc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1.
What is the InChIKey of 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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?
The InChIKey is NEGAHPAGRXDBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H75BN4O/c1-74-63-98(78-35-12-5-13-36-78)115(99(64-74)87-44-27-42-84(68-87)82-40-25-38-80(66-82)76-31-8-3-9-32-76)120-108-73-90(118-105-54-21-16-47-95(105)96-48-17-22-55-106(96)118)59-61-102(108)116-101-60-58-89(117-103-52-19-14-45-93(103)94-46-15-20-53-104(94)117)72-107(101)119(109-70-88(71-110(120)113(109)116)85-57-62-112-100(69-85)97-49-18-23-56-111(97)121-112)114-91(77-33-10-4-11-34-77)50-28-51-92(114)86-43-26-41-83(67-86)81-39-24-37-79(65-81)75-29-6-2-7-30-75/h2-73H,1H3.
What are the key properties of 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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?
5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 has a molecular weight of 1539.70 g/mol, XLogP of 29.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-di(carbazol-9-yl)-11-dibenzofuran-2-yl-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[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 is sourced from PubChem (CID 177093199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).