15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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

C58H45BN2O2 — CID 171728644

About 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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 171728644) has the molecular formula C58H45BN2O2 and a molecular weight of 812.82 g/mol. Its IUPAC name is 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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: 171728644
• Molecular Formula: C58H45BN2O2
• Molecular Weight: 812.82 g/mol
• Exact Mass: 812.36
• IUPAC Name: 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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)c1c(N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc3ccccc3c2C(C)(C)C)ccc2ccccc12
• InChI: InChI=1S/C58H45BN2O2/c1-57(2,3)52-36-18-9-7-16-34(36)26-30-42(52)60-44-22-15-23-45-54(44)59(40-28-32-48-50(55(40)60)38-20-11-13-24-46(38)62-48)41-29-33-49-51(39-21-12-14-25-47(39)63-49)56(41)61(45)43-31-27-35-17-8-10-19-37(35)53(43)58(4,5)6/h7-33H,1-6H3
• InChIKey: MLLDVMJVBIJIAH-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.82
LogP ≤ 5	14.47
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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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 171728644) is 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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)c1c(N2c3cccc4c3B(c3ccc5oc6ccccc6c5c32)c2ccc3oc5ccccc5c3c2N4c2ccc3ccccc3c2C(C)(C)C)ccc2ccccc12.

What is the InChIKey of 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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 MLLDVMJVBIJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2O2/c1-57(2,3)52-36-18-9-7-16-34(36)26-30-42(52)60-44-22-15-23-45-54(44)59(40-28-32-48-50(55(40)60)38-20-11-13-24-46(38)62-48)41-29-33-49-51(39-21-12-14-25-47(39)63-49)56(41)61(45)43-31-27-35-17-8-10-19-37(35)53(43)58(4,5)6/h7-33H,1-6H3.

What are the key properties of 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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 812.82 g/mol, XLogP of 14.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(1-tert-butylnaphthalen-2-yl)-6,30-dioxa-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 171728644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).