5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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

C72H47BN2O — CID 169283439

IUPAC5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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
SMILESc1ccc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C72H47BN2O/c1-6-22-48(23-7-1)53-38-40-62-66(44-53)74(64-35-19-16-32-57(64)50-26-10-3-11-27-50)68-46-56(55-42-60(52-30-14-5-15-31-52)72-61(43-55)59-34-18-21-37-70(59)76-72)47-69-71(68)73(62)63-41-39-54(49-24-8-2-9-25-49)45-67(63)75(69)65-36-20-17-33-58(65)51-28-12-4-13-29-51/h1-47H
InChIKeyGWIHKWGTTUWFTL-UHFFFAOYSA-N
MW966.99 g/mol
LogP17.67
Rot. Bonds8

About 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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

5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 (PubChem CID 169283439) has the molecular formula C72H47BN2O and a molecular weight of 966.99 g/mol. Its IUPAC name is 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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.

Molecular Properties

Compound Name5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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
PubChem CID169283439
Molecular FormulaC72H47BN2O
Molecular Weight966.99 g/mol
Exact Mass966.38
IUPAC Name5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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
SMILESc1ccc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C72H47BN2O/c1-6-22-48(23-7-1)53-38-40-62-66(44-53)74(64-35-19-16-32-57(64)50-26-10-3-11-27-50)68-46-56(55-42-60(52-30-14-5-15-31-52)72-61(43-55)59-34-18-21-37-70(59)76-72)47-69-71(68)73(62)63-41-39-54(49-24-8-2-9-25-49)45-67(63)75(69)65-36-20-17-33-58(65)51-28-12-4-13-29-51/h1-47H
InChIKeyGWIHKWGTTUWFTL-UHFFFAOYSA-N
XLogP17.67
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.99
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 with MolForge

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Related Compounds

18-phenyl-15,21-bis(2-phenylphenyl)-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 176828500
11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941704
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-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 174292267
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
8,14-bis(4-dibenzofuran-4-yl-2,6-diphenylphenyl)-4,18-diphenyl-11-(4-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 171445837
11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-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 164941566
5-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-dibenzofuran-2-yldibenzofuran-2-yl)-17-(3,5-ditert-butylphenyl)-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 169283443
20,33-bis(2,4-diphenylphenyl)-23-oxa-20,33-diaza-1-boratridecacyclo[30.19.1.02,19.04,17.05,10.011,16.021,52.022,30.024,29.034,51.036,49.037,42.043,48]dopentaconta-2,4(17),5,7,9,11,13,15,18,21,24,26,28,30,32(52),34,36(49),37,39,41,43,45,47,50-tetracosaene
CID 176851314
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-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 171399750
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-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 167381304

Frequently Asked Questions

What is the IUPAC name of 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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?
The IUPAC name of 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 169283439) is 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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.
What is the SMILES notation for 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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?
The canonical SMILES for 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 is c1ccc(-c2ccc3c(c2)N(c2ccccc2-c2ccccc2)c2cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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?
The InChIKey is GWIHKWGTTUWFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47BN2O/c1-6-22-48(23-7-1)53-38-40-62-66(44-53)74(64-35-19-16-32-57(64)50-26-10-3-11-27-50)68-46-56(55-42-60(52-30-14-5-15-31-52)72-61(43-55)59-34-18-21-37-70(59)76-72)47-69-71(68)73(62)63-41-39-54(49-24-8-2-9-25-49)45-67(63)75(69)65-36-20-17-33-58(65)51-28-12-4-13-29-51/h1-47H.
What are the key properties of 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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?
5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 has a molecular weight of 966.99 g/mol, XLogP of 17.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-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 is sourced from PubChem (CID 169283439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).