4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C62H45BN2O — CID 171751184

About 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171751184) has the molecular formula C62H45BN2O and a molecular weight of 844.87 g/mol. Its IUPAC name is 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171751184
• Molecular Formula: C62H45BN2O
• Molecular Weight: 844.87 g/mol
• Exact Mass: 844.36
• IUPAC Name: 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: CC(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3oc4ccc(C(C)C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C62H45BN2O/c1-36(2)38-25-31-59-54(32-38)60-62(66-59)65(41-27-29-51-47-19-8-6-15-43(47)45-17-10-12-21-49(45)53(51)35-41)58-23-13-22-57-61(58)63(60)55-33-39(37(3)4)24-30-56(55)64(57)40-26-28-50-46-18-7-5-14-42(46)44-16-9-11-20-48(44)52(50)34-40/h5-37H,1-4H3
• InChIKey: MGJPJLHVKXDWIS-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.87
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171751184) is 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is CC(C)c1ccc2c(c1)B1c3c(cccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3oc4ccc(C(C)C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is MGJPJLHVKXDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45BN2O/c1-36(2)38-25-31-59-54(32-38)60-62(66-59)65(41-27-29-51-47-19-8-6-15-43(47)45-17-10-12-21-49(45)53(51)35-41)58-23-13-22-57-61(58)63(60)55-33-39(37(3)4)24-30-56(55)64(57)40-26-28-50-46-18-7-5-14-42(46)44-16-9-11-20-48(44)52(50)34-40/h5-37H,1-4H3.

What are the key properties of 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 844.87 g/mol, XLogP of 15.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-di(propan-2-yl)-8,14-di(triphenylen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171751184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).