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

C58H33BN2S4 — CID 171728732

About 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

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 (PubChem CID 171728732) has the molecular formula C58H33BN2S4 and a molecular weight of 897.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171728732
• Molecular Formula: C58H33BN2S4
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.16
• IUPAC Name: 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
• SMILES: c1ccc(-c2c(N3c4cc5sc6ccccc6c5cc4B4c5cc6c(cc5N(c5ccc7sccc7c5-c5ccccc5)c5cccc3c54)sc3ccccc36)ccc3sccc23)cc1
• InChI: InChI=1S/C58H33BN2S4/c1-3-12-34(13-4-1)56-38-26-28-62-50(38)24-22-44(56)60-46-18-11-19-47-58(46)59(42-30-40-36-16-7-9-20-52(36)64-54(40)32-48(42)60)43-31-41-37-17-8-10-21-53(37)65-55(41)33-49(43)61(47)45-23-25-51-39(27-29-63-51)57(45)35-14-5-2-6-15-35/h1-33H
• InChIKey: UDBKKDIKPXHJHS-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2c(N3c4cc5sc6ccccc6c5cc4B4c5cc6c(cc5N(c5ccc7sccc7c5-c5ccccc5)c5cccc3c54)sc3ccccc36)ccc3sccc23)cc1.

What is the InChIKey of 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?

The InChIKey is UDBKKDIKPXHJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33BN2S4/c1-3-12-34(13-4-1)56-38-26-28-62-50(38)24-22-44(56)60-46-18-11-19-47-58(46)59(42-30-40-36-16-7-9-20-52(36)64-54(40)32-48(42)60)43-31-41-37-17-8-10-21-53(37)65-55(41)33-49(43)61(47)45-23-25-51-39(27-29-63-51)57(45)35-14-5-2-6-15-35/h1-33H.

What are the key properties of 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?

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 has a molecular weight of 897.00 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171728732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).