15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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

C66H37BN2OS3 — CID 171728319

About 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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 171728319) has the molecular formula C66H37BN2OS3 and a molecular weight of 981.05 g/mol. Its IUPAC name is 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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: 171728319
• Molecular Formula: C66H37BN2OS3
• Molecular Weight: 981.05 g/mol
• Exact Mass: 980.22
• IUPAC Name: 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(-c2ccc3sc4ccccc4c3c2N2c3cc4oc5ccccc5c4cc3B3c4cc5c(cc4N(c4c(-c6ccccc6)ccc6sc7ccccc7c46)c4cccc2c43)sc2ccccc25)cc1
• InChI: InChI=1S/C66H37BN2OS3/c1-3-16-38(17-4-1)40-30-32-59-62(44-22-9-13-28-57(44)71-59)65(40)68-50-24-15-25-51-64(50)67(48-34-46-42-20-7-11-26-54(42)70-55(46)36-52(48)68)49-35-47-43-21-8-12-27-56(43)73-61(47)37-53(49)69(51)66-41(39-18-5-2-6-19-39)31-33-60-63(66)45-23-10-14-29-58(45)72-60/h1-37H
• InChIKey: YRZWDZKQXCHLNV-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 19.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.05
LogP ≤ 5	18.11
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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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 171728319) is 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(-c2ccc3sc4ccccc4c3c2N2c3cc4oc5ccccc5c4cc3B3c4cc5c(cc4N(c4c(-c6ccccc6)ccc6sc7ccccc7c46)c4cccc2c43)sc2ccccc25)cc1.

What is the InChIKey of 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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 YRZWDZKQXCHLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H37BN2OS3/c1-3-16-38(17-4-1)40-30-32-59-62(44-22-9-13-28-57(44)71-59)65(40)68-50-24-15-25-51-64(50)67(48-34-46-42-20-7-11-26-54(42)70-55(46)36-52(48)68)49-35-47-43-21-8-12-27-56(43)73-61(47)37-53(49)69(51)66-41(39-18-5-2-6-19-39)31-33-60-63(66)45-23-10-14-29-58(45)72-60/h1-37H.

What are the key properties of 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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 981.05 g/mol, XLogP of 18.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(2-phenyldibenzothiophen-1-yl)-11-oxa-25-thia-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 171728319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).