11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C70H51BN2O — CID 171736858

About 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 171736858) has the molecular formula C70H51BN2O and a molecular weight of 947.00 g/mol. Its IUPAC name is 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171736858
• Molecular Formula: C70H51BN2O
• Molecular Weight: 947.00 g/mol
• Exact Mass: 946.41
• IUPAC Name: 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CCCCc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc5c4oc4ccccc45)cc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C70H51BN2O/c1-2-3-23-47-44-64-67-65(45-47)73(69-55(50-28-12-6-13-29-50)35-21-36-56(69)51-30-14-7-15-31-51)63-43-42-52(57-37-22-38-59-58-32-16-19-41-66(58)74-70(57)59)46-61(63)71(67)60-39-17-18-40-62(60)72(64)68-53(48-24-8-4-9-25-48)33-20-34-54(68)49-26-10-5-11-27-49/h4-22,24-46H,2-3,23H2,1H3
• InChIKey: SOMISJMBEKYZPB-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.00
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 171736858) is 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CCCCc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc5c4oc4ccccc45)cc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is SOMISJMBEKYZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51BN2O/c1-2-3-23-47-44-64-67-65(45-47)73(69-55(50-28-12-6-13-29-50)35-21-36-56(69)51-30-14-7-15-31-51)63-43-42-52(57-37-22-38-59-58-32-16-19-41-66(58)74-70(57)59)46-61(63)71(67)60-39-17-18-40-62(60)72(64)68-53(48-24-8-4-9-25-48)33-20-34-54(68)49-26-10-5-11-27-49/h4-22,24-46H,2-3,23H2,1H3.

What are the key properties of 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 947.00 g/mol, XLogP of 17.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-butyl-4-dibenzofuran-4-yl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171736858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).