5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one

C51H37B2N3O3 — CID 174070092

IUPAC5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one
SMILESCc1cccc(C)c1B1C=C2N(c3ccc4c(c3)oc3ccccc34)C(=O)N(c3cccc4c3oc3ccccc34)C3=CB(c4c(C)cccc4C)c4cccc1c4N23
InChIInChI=1S/C51H37B2N3O3/c1-30-13-9-14-31(2)47(30)52-28-45-54(34-25-26-37-35-17-5-7-23-42(35)58-44(37)27-34)51(57)55(41-22-11-19-38-36-18-6-8-24-43(36)59-50(38)41)46-29-53(48-32(3)15-10-16-33(48)4)40-21-12-20-39(52)49(40)56(45)46/h5-29H,1-4H3
InChIKeyLVARQJXESBHJNU-UHFFFAOYSA-N
MW761.50 g/mol
LogP9.68
Rot. Bonds4

About 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one

5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one (PubChem CID 174070092) has the molecular formula C51H37B2N3O3 and a molecular weight of 761.50 g/mol. Its IUPAC name is 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one.

Molecular Properties

Compound Name5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one
PubChem CID174070092
Molecular FormulaC51H37B2N3O3
Molecular Weight761.50 g/mol
Exact Mass761.30
IUPAC Name5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one
SMILESCc1cccc(C)c1B1C=C2N(c3ccc4c(c3)oc3ccccc34)C(=O)N(c3cccc4c3oc3ccccc34)C3=CB(c4c(C)cccc4C)c4cccc1c4N23
InChIInChI=1S/C51H37B2N3O3/c1-30-13-9-14-31(2)47(30)52-28-45-54(34-25-26-37-35-17-5-7-23-42(35)58-44(37)27-34)51(57)55(41-22-11-19-38-36-18-6-8-24-43(36)59-50(38)41)46-29-53(48-32(3)15-10-16-33(48)4)40-21-12-20-39(52)49(40)56(45)46/h5-29H,1-4H3
InChIKeyLVARQJXESBHJNU-UHFFFAOYSA-N
XLogP9.68
TPSA53.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.50
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one with MolForge

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Related Compounds

30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
CID 164813740
12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene
CID 153424593
15,21-bis(3-phenyldibenzofuran-4-yl)-11,25-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728238
4,18-ditert-butyl-8-dibenzofuran-4-yl-14-(4-dibenzofuran-3-ylphenyl)-11-methyl-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 174291236
20-dibenzofuran-3-yl-17-dibenzofuran-4-yl-11,24-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.05,10.015,34.021,33.023,31.025,30]tetratriaconta-2,4(12),5,7,9,13,15(34),16,18,21,23(31),25,27,29,32-pentadecaene
CID 174007963
8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene
CID 153425032
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CID 176780050
3-carbazol-9-yl-9-(9-dibenzofuran-2-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(9-dibenzofuran-4-ylcarbazol-3-yl)carbazole
CID 161172742
2-dibenzofuran-3-ylbenzo[de]isoquinoline-1,3-dione
CID 2876619
17-dibenzofuran-2-yl-20-dibenzofuran-4-yl-12,23-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.06,11.015,34.021,33.022,30.024,29]tetratriaconta-2(14),3,5(13),6,8,10,15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
CID 174007937
5-bromo-2-dibenzofuran-3-ylisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one?
The IUPAC name of 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one (CID 174070092) is 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one.
What is the SMILES notation for 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one?
The canonical SMILES for 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one is Cc1cccc(C)c1B1C=C2N(c3ccc4c(c3)oc3ccccc34)C(=O)N(c3cccc4c3oc3ccccc34)C3=CB(c4c(C)cccc4C)c4cccc1c4N23.
What is the InChIKey of 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one?
The InChIKey is LVARQJXESBHJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37B2N3O3/c1-30-13-9-14-31(2)47(30)52-28-45-54(34-25-26-37-35-17-5-7-23-42(35)58-44(37)27-34)51(57)55(41-22-11-19-38-36-18-6-8-24-43(36)59-50(38)41)46-29-53(48-32(3)15-10-16-33(48)4)40-21-12-20-39(52)49(40)56(45)46/h5-29H,1-4H3.
What are the key properties of 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one?
5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one has a molecular weight of 761.50 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-3-yl-7-dibenzofuran-4-yl-2,10-bis(2,6-dimethylphenyl)-5,7,16-triaza-2,10-diboratetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,8,11,13-pentaen-6-one is sourced from PubChem (CID 174070092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).