15,21-bis(3-tert-butylnaphthalen-2-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

C58H45BN2OS — CID 171728991

About 15,21-bis(3-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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 171728991) has the molecular formula C58H45BN2OS and a molecular weight of 828.89 g/mol. Its IUPAC name is 15,21-bis(3-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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: 171728991
• Molecular Formula: C58H45BN2OS
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.33
• IUPAC Name: 15,21-bis(3-tert-butylnaphthalen-2-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: CC(C)(C)c1cc2ccccc2cc1N1c2cccc3c2B(c2ccc4oc5ccccc5c4c21)c1ccc2sc4ccccc4c2c1N3c1cc2ccccc2cc1C(C)(C)C
• InChI: InChI=1S/C58H45BN2OS/c1-57(2,3)40-30-34-16-7-9-18-36(34)32-46(40)60-44-22-15-23-45-54(44)59(42-26-28-49-52(55(42)60)38-20-11-13-24-48(38)62-49)43-27-29-51-53(39-21-12-14-25-50(39)63-51)56(43)61(45)47-33-37-19-10-8-17-35(37)31-41(47)58(4,5)6/h7-33H,1-6H3
• InChIKey: ZXQPWFDVSVWHCY-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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 171728991) is 15,21-bis(3-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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 CC(C)(C)c1cc2ccccc2cc1N1c2cccc3c2B(c2ccc4oc5ccccc5c4c21)c1ccc2sc4ccccc4c2c1N3c1cc2ccccc2cc1C(C)(C)C.

What is the InChIKey of 15,21-bis(3-tert-butylnaphthalen-2-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 ZXQPWFDVSVWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2OS/c1-57(2,3)40-30-34-16-7-9-18-36(34)32-46(40)60-44-22-15-23-45-54(44)59(42-26-28-49-52(55(42)60)38-20-11-13-24-48(38)62-49)43-27-29-51-53(39-21-12-14-25-50(39)63-51)56(43)61(45)47-33-37-19-10-8-17-35(37)31-41(47)58(4,5)6/h7-33H,1-6H3.

What are the key properties of 15,21-bis(3-tert-butylnaphthalen-2-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(3-tert-butylnaphthalen-2-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 828.89 g/mol, XLogP of 14.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(3-tert-butylnaphthalen-2-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 171728991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).