11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene

C78H61BN2 — CID 171611306

About 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene

11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene (PubChem CID 171611306) has the molecular formula C78H61BN2 and a molecular weight of 1053.27 g/mol. Its IUPAC name is 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene
• PubChem CID: 171611306
• Molecular Formula: C78H61BN2
• Molecular Weight: 1053.27 g/mol
• Exact Mass: 1052.59
• IUPAC Name: 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc4N(c4c(-c5ccccc5)c([2H])c([2H])c([2H])c4-c4ccccc4)c4cc(-c5ccc(C(C)C)cc5C(C)C)cc(c42)N3c2c(-c3ccccc3)c([2H])c([2H])c([2H])c2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C78H61BN2/c1-52(2)60-41-44-64(69(47-60)53(3)4)63-50-74-76-75(51-63)81(78-67(58-33-19-9-20-34-58)39-24-40-68(78)59-35-21-10-22-36-59)73-46-43-62(55-27-13-6-14-28-55)49-71(73)79(76)70-48-61(54-25-11-5-12-26-54)42-45-72(70)80(74)77-65(56-29-15-7-16-30-56)37-23-38-66(77)57-31-17-8-18-32-57/h5-53H,1-4H3/i5D,6D,11D,12D,13D,14D,23D,24D,25D,26D,27D,28D,37D,38D,39D,40D
• InChIKey: OVYQXMYKGRMQNB-MKCYQIKUSA-N
• XLogP: 19.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.27
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene?

The IUPAC name of 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene (CID 171611306) is 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene.

What is the SMILES notation for 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene?

The canonical SMILES for 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4cc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])ccc4N(c4c(-c5ccccc5)c([2H])c([2H])c([2H])c4-c4ccccc4)c4cc(-c5ccc(C(C)C)cc5C(C)C)cc(c42)N3c2c(-c3ccccc3)c([2H])c([2H])c([2H])c2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene?

The InChIKey is OVYQXMYKGRMQNB-MKCYQIKUSA-N. The full InChI is InChI=1S/C78H61BN2/c1-52(2)60-41-44-64(69(47-60)53(3)4)63-50-74-76-75(51-63)81(78-67(58-33-19-9-20-34-58)39-24-40-68(78)59-35-21-10-22-36-59)73-46-43-62(55-27-13-6-14-28-55)49-71(73)79(76)70-48-61(54-25-11-5-12-26-54)42-45-72(70)80(74)77-65(56-29-15-7-16-30-56)37-23-38-66(77)57-31-17-8-18-32-57/h5-53H,1-4H3/i5D,6D,11D,12D,13D,14D,23D,24D,25D,26D,27D,28D,37D,38D,39D,40D.

What are the key properties of 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene?

11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene has a molecular weight of 1053.27 g/mol, XLogP of 19.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,4-di(propan-2-yl)phenyl]-4,18-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-bis(3,4,5-trideuterio-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(20),16,18-nonaene is sourced from PubChem (CID 171611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).