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

C66H37BN2S4 — CID 171728515

About 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

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 (PubChem CID 171728515) has the molecular formula C66H37BN2S4 and a molecular weight of 997.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171728515
• Molecular Formula: C66H37BN2S4
• Molecular Weight: 997.12 g/mol
• Exact Mass: 996.19
• IUPAC Name: 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
• SMILES: c1ccc(-c2cc3sc4ccccc4c3cc2N2c3cc4sc5ccccc5c4cc3B3c4cc5c(cc4N(c4cc6c(cc4-c4ccccc4)sc4ccccc46)c4cccc2c43)sc2ccccc25)cc1
• InChI: InChI=1S/C66H37BN2S4/c1-3-16-38(17-4-1)44-34-62-48(42-22-9-13-28-60(42)70-62)32-54(44)68-52-24-15-25-53-66(52)67(50-30-46-40-20-7-11-26-58(40)72-64(46)36-56(50)68)51-31-47-41-21-8-12-27-59(41)73-65(47)37-57(51)69(53)55-33-49-43-23-10-14-29-61(43)71-63(49)35-45(55)39-18-5-2-6-19-39/h1-37H
• InChIKey: GZFLLLHBEXBKMW-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.12
LogP ≤ 5	18.57
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(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2cc3sc4ccccc4c3cc2N2c3cc4sc5ccccc5c4cc3B3c4cc5c(cc4N(c4cc6c(cc4-c4ccccc4)sc4ccccc46)c4cccc2c43)sc2ccccc25)cc1.

What is the InChIKey of 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?

The InChIKey is GZFLLLHBEXBKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H37BN2S4/c1-3-16-38(17-4-1)44-34-62-48(42-22-9-13-28-60(42)70-62)32-54(44)68-52-24-15-25-53-66(52)67(50-30-46-40-20-7-11-26-58(40)72-64(46)36-56(50)68)51-31-47-41-21-8-12-27-59(41)73-65(47)37-57(51)69(53)55-33-49-43-23-10-14-29-61(43)71-63(49)35-45(55)39-18-5-2-6-19-39/h1-37H.

What are the key properties of 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?

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 has a molecular weight of 997.12 g/mol, XLogP of 18.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171728515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).