15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene

C66H37BN2OS3 — CID 171729217

About 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene

15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene (PubChem CID 171729217) 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)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
• PubChem CID: 171729217
• Molecular Formula: C66H37BN2OS3
• Molecular Weight: 981.05 g/mol
• Exact Mass: 980.22
• IUPAC Name: 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
• SMILES: c1ccc(-c2ccc3sc4ccccc4c3c2N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3sc5ccccc5c3c2N4c2c(-c3ccccc3)ccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C66H37BN2OS3/c1-3-16-38(17-4-1)40-30-35-55-59(43-21-8-12-27-52(43)71-55)63(40)68-48-24-15-25-49-62(48)67(46-32-34-51-58(65(46)68)42-20-7-11-26-50(42)70-51)47-33-37-57-61(45-23-10-14-29-54(45)73-57)66(47)69(49)64-41(39-18-5-2-6-19-39)31-36-56-60(64)44-22-9-13-28-53(44)72-56/h1-37H
• InChIKey: QTPFBGQJMJPFTP-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)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?

The IUPAC name of 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene (CID 171729217) is 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?

The canonical SMILES for 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene is c1ccc(-c2ccc3sc4ccccc4c3c2N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3sc5ccccc5c3c2N4c2c(-c3ccccc3)ccc3sc4ccccc4c23)cc1.

What is the InChIKey of 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?

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

What are the key properties of 15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene?

15,21-bis(2-phenyldibenzothiophen-1-yl)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-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)-6-oxa-30-thia-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(35),17,19,22(34),23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 171729217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).