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

C48H28BNO2 — CID 140834863

IUPAC5,23-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5oc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2
InChIInChI=1S/C48H28BNO2/c1-5-13-41-33(9-1)37-25-29(31-19-23-47-39(27-31)35-11-3-7-15-45(35)51-47)17-21-43(37)50-44-22-18-30(26-38(44)34-10-2-6-14-42(34)49(41)50)32-20-24-48-40(28-32)36-12-4-8-16-46(36)52-48/h1-28H
InChIKeyGIAGDSGFLNHJCC-UHFFFAOYSA-N
MW661.57 g/mol
LogP11.72
Rot. Bonds2

About 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

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 (PubChem CID 140834863) has the molecular formula C48H28BNO2 and a molecular weight of 661.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,23-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
PubChem CID140834863
Molecular FormulaC48H28BNO2
Molecular Weight661.57 g/mol
Exact Mass661.22
IUPAC Name5,23-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5oc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2
InChIInChI=1S/C48H28BNO2/c1-5-13-41-33(9-1)37-25-29(31-19-23-47-39(27-31)35-11-3-7-15-45(35)51-47)17-21-43(37)50-44-22-18-30(26-38(44)34-10-2-6-14-42(34)49(41)50)32-20-24-48-40(28-32)36-12-4-8-16-46(36)52-48/h1-28H
InChIKeyGIAGDSGFLNHJCC-UHFFFAOYSA-N
XLogP11.72
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.57
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,23-diphenyl-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 90069786
5,23-di(dibenzothiophen-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 140834907
5-[3,5-bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl)phenyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
CID 140834979
2-(16-dibenzofuran-2-yl-5-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzofuran
CID 134428938
5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
CID 90069713
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
2-[3-dibenzofuran-2-yl-5-[7-[3,5-di(dibenzofuran-2-yl)phenyl]triphenylen-2-yl]phenyl]dibenzofuran
CID 118490746
5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848157
2-(2-methylphenyl)dibenzofuran
CID 118188503
10-dibenzothiophen-2-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834769
2-(4-iodo-3,5-diphenylphenyl)dibenzofuran
CID 177108172
9-[4-[4-dibenzofuran-2-yl-6-(4-dibenzofuran-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-3,6-diphenylcarbazole
CID 146414244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5oc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.
What is the InChIKey of 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?
The InChIKey is GIAGDSGFLNHJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNO2/c1-5-13-41-33(9-1)37-25-29(31-19-23-47-39(27-31)35-11-3-7-15-45(35)51-47)17-21-43(37)50-44-22-18-30(26-38(44)34-10-2-6-14-42(34)49(41)50)32-20-24-48-40(28-32)36-12-4-8-16-46(36)52-48/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 661.57 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140834863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).