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

C48H28BNS2 — CID 140834907

IUPAC5,23-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5sc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4sc5ccccc5c4c3)cc1-2
InChIInChI=1S/C48H28BNS2/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
InChIKeyCXZPFXPGMAJLEQ-UHFFFAOYSA-N
MW693.71 g/mol
LogP12.66
Rot. Bonds2

About 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

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 (PubChem CID 140834907) has the molecular formula C48H28BNS2 and a molecular weight of 693.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,23-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
PubChem CID140834907
Molecular FormulaC48H28BNS2
Molecular Weight693.71 g/mol
Exact Mass693.18
IUPAC Name5,23-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
SMILESc1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5sc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4sc5ccccc5c4c3)cc1-2
InChIInChI=1S/C48H28BNS2/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
InChIKeyCXZPFXPGMAJLEQ-UHFFFAOYSA-N
XLogP12.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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(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
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
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
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
4-(4-dibenzothiophen-2-ylphenyl)-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 153317108
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc5sc6ccccc6c5c4)ccc3N1c1ccc(-c3ccc4sc5ccccc5c4c3)cc1-2.
What is the InChIKey of 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?
The InChIKey is CXZPFXPGMAJLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BNS2/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(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?
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 has a molecular weight of 693.71 g/mol, XLogP of 12.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140834907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).