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

C36H22BNS — CID 140834769

IUPAC10-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
SMILESc1ccc2c(c1)B1c3ccc(-c4ccc5sc6ccccc6c5c4)cc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BNS/c1-5-13-31-25(9-1)26-10-2-6-14-33(26)38-34-15-7-3-11-27(34)29-21-23(17-19-32(29)37(31)38)24-18-20-36-30(22-24)28-12-4-8-16-35(28)39-36/h1-22H
InChIKeyIBMSNYPQWCMMFG-UHFFFAOYSA-N
MW511.46 g/mol
LogP8.63
Rot. Bonds1

About 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

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 (PubChem CID 140834769) has the molecular formula C36H22BNS and a molecular weight of 511.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID140834769
Molecular FormulaC36H22BNS
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name10-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
SMILESc1ccc2c(c1)B1c3ccc(-c4ccc5sc6ccccc6c5c4)cc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BNS/c1-5-13-31-25(9-1)26-10-2-6-14-33(26)38-34-15-7-3-11-27(34)29-21-23(17-19-32(29)37(31)38)24-18-20-36-30(22-24)28-12-4-8-16-35(28)39-36/h1-22H
InChIKeyIBMSNYPQWCMMFG-UHFFFAOYSA-N
XLogP8.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
11-(4-phenylphenyl)-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 90069681
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
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-[18-(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)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaen-10-yl]-diphenylsilane;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-dodecaen-5-yl-[18-(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-dodecaen-5-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(20),16,18,21,23,25-dodecaen-10-yl]-diphenylsilane;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-dodecaen-5-yl-[23-(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)-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-dodecaen-5-yl]-diphenylsilane
CID 158869104
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
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
35-phenyl-25-thia-15,35-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.026,38.028,36.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),26,28(36),29,31,33,37-octadecaene
CID 140835031
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
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)B1c3ccc(-c4ccc5sc6ccccc6c5c4)cc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is IBMSNYPQWCMMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNS/c1-5-13-31-25(9-1)26-10-2-6-14-33(26)38-34-15-7-3-11-27(34)29-21-23(17-19-32(29)37(31)38)24-18-20-36-30(22-24)28-12-4-8-16-35(28)39-36/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 511.46 g/mol, XLogP of 8.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140834769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).