17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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

C63H46BNS — CID 174008540

IUPAC17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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
SMILESCC1(C)c2ccccc2-c2c(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4B(c4ccc6c(c4-5)-c4ccccc4C6(C)C)c4ccc5c(c43)-c3ccccc3C5(C)C)cccc21
InChIInChI=1S/C63H46BNS/c1-61(2)43-20-11-7-17-38(43)55-46(61)23-15-24-51(55)65-52-34-36(35-26-31-54-41(32-35)37-16-10-14-25-53(37)66-54)33-42-58-49(29-27-47-56(58)39-18-8-12-21-44(39)62(47,3)4)64(59(42)52)50-30-28-48-57(60(50)65)40-19-9-13-22-45(40)63(48,5)6/h7-34H,1-6H3
InChIKeyVOJPQSPVIJUPNR-UHFFFAOYSA-N
MW859.95 g/mol
LogP14.92
Rot. Bonds2

About 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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

17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 (PubChem CID 174008540) has the molecular formula C63H46BNS and a molecular weight of 859.95 g/mol. Its IUPAC name is 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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.

Molecular Properties

Compound Name17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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
PubChem CID174008540
Molecular FormulaC63H46BNS
Molecular Weight859.95 g/mol
Exact Mass859.34
IUPAC Name17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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
SMILESCC1(C)c2ccccc2-c2c(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4B(c4ccc6c(c4-5)-c4ccccc4C6(C)C)c4ccc5c(c43)-c3ccccc3C5(C)C)cccc21
InChIInChI=1S/C63H46BNS/c1-61(2)43-20-11-7-17-38(43)55-46(61)23-15-24-51(55)65-52-34-36(35-26-31-54-41(32-35)37-16-10-14-25-53(37)66-54)33-42-58-49(29-27-47-56(58)39-18-8-12-21-44(39)62(47,3)4)64(59(42)52)50-30-28-48-57(60(50)65)40-19-9-13-22-45(40)63(48,5)6/h7-34H,1-6H3
InChIKeyVOJPQSPVIJUPNR-UHFFFAOYSA-N
XLogP14.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
10-dibenzothiophen-2-yl-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008636
N,6,6,15,21,30,30-heptakis-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;6,6,30,30-tetramethyl-N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine;N,15,21-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)-6,30-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16,18,20(35),22(34),23(31),24,26,28,32-pentadecaen-18-amine
CID 158549706
15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670011
15-tert-butyl-13-(2-tert-butylphenyl)-10-dibenzothiophen-3-yl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174008633
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
3-dibenzothiophen-2-yl-9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole
CID 118099247
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
3-dibenzothiophen-2-yl-9-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole
CID 118099245
8-(4-dibenzothiophen-4-ylphenyl)-14-[4-(9,9-dimethylfluoren-2-yl)phenyl]-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 153317191
18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
CID 163525632
36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
CID 174128352

Frequently Asked Questions

What is the IUPAC name of 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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?
The IUPAC name of 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 174008540) is 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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.
What is the SMILES notation for 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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?
The canonical SMILES for 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 is CC1(C)c2ccccc2-c2c(N3c4cc(-c5ccc6sc7ccccc7c6c5)cc5c4B(c4ccc6c(c4-5)-c4ccccc4C6(C)C)c4ccc5c(c43)-c3ccccc3C5(C)C)cccc21.
What is the InChIKey of 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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?
The InChIKey is VOJPQSPVIJUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46BNS/c1-61(2)43-20-11-7-17-38(43)55-46(61)23-15-24-51(55)65-52-34-36(35-26-31-54-41(32-35)37-16-10-14-25-53(37)66-54)33-42-58-49(29-27-47-56(58)39-18-8-12-21-44(39)62(47,3)4)64(59(42)52)50-30-28-48-57(60(50)65)40-19-9-13-22-45(40)63(48,5)6/h7-34H,1-6H3.
What are the key properties of 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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?
17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 has a molecular weight of 859.95 g/mol, XLogP of 14.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-dibenzothiophen-2-yl-20-(9,9-dimethylfluoren-4-yl)-6,6,29,29-tetramethyl-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 is sourced from PubChem (CID 174008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).