6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene

C54H35BN2O2 — CID 163987696

IUPAC6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene
SMILESC1=CC2=C(CC1)N(c1ccccc1)c1cccc3c1B2c1cc(-c2ccc4oc5ccccc5c4c2)cc2c1N3C1CC=C(c3ccc4oc5ccccc5c4c3)C=C21
InChIInChI=1S/C54H35BN2O2/c1-2-11-36(12-3-1)56-46-16-7-6-15-43(46)55-44-31-35(34-23-26-52-41(29-34)38-14-5-9-20-50(38)59-52)30-42-39-27-32(33-22-25-51-40(28-33)37-13-4-8-19-49(37)58-51)21-24-45(39)57(54(42)44)48-18-10-17-47(56)53(48)55/h1-6,8-15,17-23,25-31,45H,7,16,24H2
InChIKeyTXUHPITUSZQCKG-UHFFFAOYSA-N
MW754.70 g/mol
LogP12.76
Rot. Bonds3

About 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene

6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene (PubChem CID 163987696) has the molecular formula C54H35BN2O2 and a molecular weight of 754.70 g/mol. Its IUPAC name is 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene.

Molecular Properties

Compound Name6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene
PubChem CID163987696
Molecular FormulaC54H35BN2O2
Molecular Weight754.70 g/mol
Exact Mass754.28
IUPAC Name6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene
SMILESC1=CC2=C(CC1)N(c1ccccc1)c1cccc3c1B2c1cc(-c2ccc4oc5ccccc5c4c2)cc2c1N3C1CC=C(c3ccc4oc5ccccc5c4c3)C=C21
InChIInChI=1S/C54H35BN2O2/c1-2-11-36(12-3-1)56-46-16-7-6-15-43(46)55-44-31-35(34-23-26-52-41(29-34)38-14-5-9-20-50(38)59-52)30-42-39-27-32(33-22-25-51-40(28-33)37-13-4-8-19-49(37)58-51)21-24-45(39)57(54(42)44)48-18-10-17-47(56)53(48)55/h1-6,8-15,17-23,25-31,45H,7,16,24H2
InChIKeyTXUHPITUSZQCKG-UHFFFAOYSA-N
XLogP12.76
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene with MolForge

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Related Compounds

4-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317349
21-cyclohexa-1,5-dien-1-yl-11-dibenzofuran-3-yl-6-(1,2,9,10-tetrahydrophenanthren-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15,17,19,22(26),23-undecaene
CID 163724945
5,18-di(dibenzofuran-2-yl)-8,15-diphenyl-8,15-diaza-1-borapentacyclo[11.8.1.02,7.09,22.016,21]docosa-2(7),3,5,9,11,13(22),16(21),17,19-nonaene
CID 156626985
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
8-dibenzofuran-2-yl-14-(4-phenylphenyl)-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 153158219
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-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 170723812
16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670509
4,18-di(dibenzofuran-1-yl)-11-dibenzofuran-2-yl-8,14-bis(4-dibenzofuran-1-ylphenyl)-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 166011822
19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670314
10-dibenzofuran-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008010
5-naphtho[2,1-b][1]benzofuran-5-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317314
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-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 171740589

Frequently Asked Questions

What is the IUPAC name of 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene?
The IUPAC name of 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene (CID 163987696) is 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene.
What is the SMILES notation for 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene?
The canonical SMILES for 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene is C1=CC2=C(CC1)N(c1ccccc1)c1cccc3c1B2c1cc(-c2ccc4oc5ccccc5c4c2)cc2c1N3C1CC=C(c3ccc4oc5ccccc5c4c3)C=C21.
What is the InChIKey of 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene?
The InChIKey is TXUHPITUSZQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2O2/c1-2-11-36(12-3-1)56-46-16-7-6-15-43(46)55-44-31-35(34-23-26-52-41(29-34)38-14-5-9-20-50(38)59-52)30-42-39-27-32(33-22-25-51-40(28-33)37-13-4-8-19-49(37)58-51)21-24-45(39)57(54(42)44)48-18-10-17-47(56)53(48)55/h1-6,8-15,17-23,25-31,45H,7,16,24H2.
What are the key properties of 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene?
6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene has a molecular weight of 754.70 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-di(dibenzofuran-2-yl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),5,7,9(27),10,12,15(20),16,22(26),23-decaene is sourced from PubChem (CID 163987696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).