5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene

C56H52BNO — CID 170519550

IUPAC5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2B(c1ccc2oc4ccccc4c2c1)c1ccc(-c2ccc4c(c2)-c2ccccc2C4(C)C)cc1-3
InChIInChI=1S/C56H52BNO/c1-53(2,3)35-21-25-49-46(30-35)56(9,10)47-31-36(54(4,5)6)29-43-41-28-34(33-19-23-45-40(27-33)38-15-11-13-17-44(38)55(45,7)8)20-24-48(41)57(58(49)52(43)47)37-22-26-51-42(32-37)39-16-12-14-18-50(39)59-51/h11-32H,1-10H3
InChIKeySOJFDWYPEJMCRO-UHFFFAOYSA-N
MW765.85 g/mol
LogP13.72
Rot. Bonds2

About 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene

5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene (PubChem CID 170519550) has the molecular formula C56H52BNO and a molecular weight of 765.85 g/mol. Its IUPAC name is 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene.

Molecular Properties

Compound Name5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
PubChem CID170519550
Molecular FormulaC56H52BNO
Molecular Weight765.85 g/mol
Exact Mass765.41
IUPAC Name5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2B(c1ccc2oc4ccccc4c2c1)c1ccc(-c2ccc4c(c2)-c2ccccc2C4(C)C)cc1-3
InChIInChI=1S/C56H52BNO/c1-53(2,3)35-21-25-49-46(30-35)56(9,10)47-31-36(54(4,5)6)29-43-41-28-34(33-19-23-45-40(27-33)38-15-11-13-17-44(38)55(45,7)8)20-24-48(41)57(58(49)52(43)47)37-22-26-51-42(32-37)39-16-12-14-18-50(39)59-51/h11-32H,1-10H3
InChIKeySOJFDWYPEJMCRO-UHFFFAOYSA-N
XLogP13.72
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.85
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,12-ditert-butyl-9,9,17,20,20-pentamethyl-29-oxa-2-aza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
CID 169305859
20-(4-tert-butyl-2-phenylphenyl)-9,9,17-trimethyl-24-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),25,27,29,32-pentadecaene
CID 174123919
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828
27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
CID 174130421
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566
5,23-di(dibenzofuran-2-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 140834863
N-[4-(7-tert-butyl-9,9-dimethylfluoren-3-yl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 168840146
30-(4-tert-butylphenyl)-40,40-dimethyl-11,25-dioxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
CID 174122319
6,12-ditert-butyl-20-(4-tert-butylphenyl)-29,29-dimethyl-17-(9-phenylcarbazol-2-yl)-9-oxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
CID 169287277
17-dibenzofuran-2-yl-21-(9,9-dimethylfluoren-2-yl)-24,24-dimethyl-17-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene
CID 144635189
30-(4-tert-butylphenyl)-10,10,34,34-tetramethyl-19-oxa-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
CID 174128842
19-tert-butyl-23-(4-tert-butylphenyl)-5,5-dimethyl-27-oxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,40.016,21.024,36.026,34.028,33.037,41]hentetraconta-1(40),2,4(12),6,8,10,13,16(21),17,19,24(36),25,28,30,32,34,37(41),38-octadecaene
CID 174121857

Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?
The IUPAC name of 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene (CID 170519550) is 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene.
What is the SMILES notation for 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?
The canonical SMILES for 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc3c1N2B(c1ccc2oc4ccccc4c2c1)c1ccc(-c2ccc4c(c2)-c2ccccc2C4(C)C)cc1-3.
What is the InChIKey of 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?
The InChIKey is SOJFDWYPEJMCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52BNO/c1-53(2,3)35-21-25-49-46(30-35)56(9,10)47-31-36(54(4,5)6)29-43-41-28-34(33-19-23-45-40(27-33)38-15-11-13-17-44(38)55(45,7)8)20-24-48(41)57(58(49)52(43)47)37-22-26-51-42(32-37)39-16-12-14-18-50(39)59-51/h11-32H,1-10H3.
What are the key properties of 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene?
5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene has a molecular weight of 765.85 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-ditert-butyl-20-dibenzofuran-2-yl-16-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-1-aza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene is sourced from PubChem (CID 170519550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).