18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene

C48H26BNOS2 — CID 174007934

IUPAC18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3cc4sc5ccccc5c4cc3N(c3ccc4sc5ccccc5c4c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc-2c31
InChIInChI=1S/C48H26BNOS2/c1-5-13-38-30(9-1)37-22-28(27-17-19-43-34(21-27)31-10-2-6-14-42(31)51-43)23-41-48(37)49(38)39-26-47-36(33-12-4-8-16-45(33)53-47)25-40(39)50(41)29-18-20-46-35(24-29)32-11-3-7-15-44(32)52-46/h1-26H
InChIKeyBXYFNGOEOVBJER-UHFFFAOYSA-N
MW707.69 g/mol
LogP12.27
Rot. Bonds2

About 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene

18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene (PubChem CID 174007934) has the molecular formula C48H26BNOS2 and a molecular weight of 707.69 g/mol. Its IUPAC name is 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene.

Molecular Properties

Compound Name18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
PubChem CID174007934
Molecular FormulaC48H26BNOS2
Molecular Weight707.69 g/mol
Exact Mass707.15
IUPAC Name18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3cc4sc5ccccc5c4cc3N(c3ccc4sc5ccccc5c4c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc-2c31
InChIInChI=1S/C48H26BNOS2/c1-5-13-38-30(9-1)37-22-28(27-17-19-43-34(21-27)31-10-2-6-14-42(31)51-43)23-41-48(37)49(38)39-26-47-36(33-12-4-8-16-45(33)53-47)25-40(39)50(41)29-18-20-46-35(24-29)32-11-3-7-15-44(32)52-46/h1-26H
InChIKeyBXYFNGOEOVBJER-UHFFFAOYSA-N
XLogP12.27
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.69
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene with MolForge

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Related Compounds

15-dibenzofuran-2-yl-18-naphthalen-1-yl-5-oxa-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007909
10-dibenzothiophen-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 174008588
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
20-dibenzofuran-1-yl-17-dibenzothiophen-2-yl-6,29-dioxa-20-aza-1-boranonacyclo[17.14.1.02,14.05,13.07,12.015,34.021,33.022,30.023,28]tetratriaconta-2(14),3,5(13),7,9,11,15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
CID 174008420
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
2,16-di(dibenzofuran-2-yl)-19-dibenzothiophen-2-yl-9-oxa-2,16-diazapentacyclo[15.3.1.03,8.07,11.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 139379882
11-dibenzofuran-2-yl-4,18-di(dibenzothiophen-1-yl)-8-(2,6-diphenylphenyl)-14-(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 171399678
15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-yl)-5,31-dithia-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 176828475
18-tert-butyl-15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-5-oxa-31-thia-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(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 176828607
26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene
CID 176812171
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
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

Frequently Asked Questions

What is the IUPAC name of 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?
The IUPAC name of 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene (CID 174007934) is 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene.
What is the SMILES notation for 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?
The canonical SMILES for 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene is c1ccc2c(c1)B1c3cc4sc5ccccc5c4cc3N(c3ccc4sc5ccccc5c4c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc-2c31.
What is the InChIKey of 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?
The InChIKey is BXYFNGOEOVBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26BNOS2/c1-5-13-38-30(9-1)37-22-28(27-17-19-43-34(21-27)31-10-2-6-14-42(31)51-43)23-41-48(37)49(38)39-26-47-36(33-12-4-8-16-45(33)53-47)25-40(39)50(41)29-18-20-46-35(24-29)32-11-3-7-15-44(32)52-46/h1-26H.
What are the key properties of 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene?
18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene has a molecular weight of 707.69 g/mol, XLogP of 12.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-dibenzofuran-2-yl-15-dibenzothiophen-2-yl-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene is sourced from PubChem (CID 174007934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).