11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

C50H29BN2S4 — CID 171729046

IUPAC11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
SMILESc1ccc(-c2cc3ccsc3cc2N2c3cccc4c3B(c3sc5ccccc5c3N4c3cc4sccc4cc3-c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C50H29BN2S4/c1-3-12-30(13-4-1)36-26-32-22-24-54-44(32)28-40(36)52-38-18-11-19-39-47(38)51(49-48(52)35-17-8-10-21-43(35)56-49)46-34-16-7-9-20-42(34)57-50(46)53(39)41-29-45-33(23-25-55-45)27-37(41)31-14-5-2-6-15-31/h1-29H
InChIKeyDBXYCBAJESEWLK-UHFFFAOYSA-N
MW796.88 g/mol
LogP13.96
Rot. Bonds4

About 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene

11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (PubChem CID 171729046) has the molecular formula C50H29BN2S4 and a molecular weight of 796.88 g/mol. Its IUPAC name is 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.

Molecular Properties

Compound Name11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
PubChem CID171729046
Molecular FormulaC50H29BN2S4
Molecular Weight796.88 g/mol
Exact Mass796.13
IUPAC Name11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
SMILESc1ccc(-c2cc3ccsc3cc2N2c3cccc4c3B(c3sc5ccccc5c3N4c3cc4sccc4cc3-c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C50H29BN2S4/c1-3-12-30(13-4-1)36-26-32-22-24-54-44(32)28-40(36)52-38-18-11-19-39-47(38)51(49-48(52)35-17-8-10-21-43(35)56-49)46-34-16-7-9-20-42(34)57-50(46)53(39)41-29-45-33(23-25-55-45)27-37(41)31-14-5-2-6-15-31/h1-29H
InChIKeyDBXYCBAJESEWLK-UHFFFAOYSA-N
XLogP13.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene with MolForge

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Related Compounds

11,17-bis(5-phenyl-1-benzofuran-4-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 171729043
11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene
CID 171740462
15,21-bis(3-phenyldibenzothiophen-2-yl)-11,25-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728515
11,17-bis[5-(1-benzothiophen-2-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171604997
11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171604827
11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene
CID 174008339
15,21-bis(4-phenyl-1-benzothiophen-5-yl)-11,25-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene
CID 171728732
14-triphenylen-1-yl-8-triphenylen-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
CID 171751273
11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-7,14,21-tritert-butyl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 171605567
4-(1-benzothiophen-2-yl)-20-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butyl-2-methyl-6-phenylphenyl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171605604
20,26-diphenyl-34-thia-10,20,26-triaza-1-boradecacyclo[19.14.1.13,10.02,19.04,9.011,16.025,36.027,35.028,33.017,37]heptatriaconta-2(19),3(37),4,6,8,11,13,15,17,21(36),22,24,27(35),28,30,32-hexadecaene
CID 170535719
11-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]-17-phenyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3,5,7,12,14,16(27),18(26),20,22,24-undecaene
CID 171740622

Frequently Asked Questions

What is the IUPAC name of 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The IUPAC name of 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene (CID 171729046) is 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene.
What is the SMILES notation for 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The canonical SMILES for 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is c1ccc(-c2cc3ccsc3cc2N2c3cccc4c3B(c3sc5ccccc5c3N4c3cc4sccc4cc3-c3ccccc3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
The InChIKey is DBXYCBAJESEWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29BN2S4/c1-3-12-30(13-4-1)36-26-32-22-24-54-44(32)28-40(36)52-38-18-11-19-39-47(38)51(49-48(52)35-17-8-10-21-43(35)56-49)46-34-16-7-9-20-42(34)57-50(46)53(39)41-29-45-33(23-25-55-45)27-37(41)31-14-5-2-6-15-31/h1-29H.
What are the key properties of 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene?
11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene has a molecular weight of 796.88 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-bis(5-phenyl-1-benzothiophen-6-yl)-9,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19,21,23-undecaene is sourced from PubChem (CID 171729046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).