8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C78H52BN5S — CID 165169905

About 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 165169905) has the molecular formula C78H52BN5S and a molecular weight of 1102.19 g/mol. Its IUPAC name is 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165169905
• Molecular Formula: C78H52BN5S
• Molecular Weight: 1102.19 g/mol
• Exact Mass: 1101.40
• IUPAC Name: 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: c1ccc(-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5sc6ccc(-c7ccccc7)cc6c5N(c5ccc(-c6cncnc6)cc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C78H52BN5S/c1-8-22-53(23-9-1)58-36-41-70(66(44-58)56-28-14-4-15-29-56)83-72-49-65(82(63-32-18-6-19-33-63)64-34-20-7-21-35-64)39-40-69(72)79-76-73(83)47-61(55-26-12-3-13-27-55)48-74(76)84(77-68-46-59(54-24-10-2-11-25-54)38-43-75(68)85-78(77)79)71-42-37-60(62-50-80-52-81-51-62)45-67(71)57-30-16-5-17-31-57/h1-52H
• InChIKey: YOKWKKXTOQCHQQ-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 35.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.19
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 165169905) is 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is c1ccc(-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)ccc4B4c5sc6ccc(-c7ccccc7)cc6c5N(c5ccc(-c6cncnc6)cc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is YOKWKKXTOQCHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52BN5S/c1-8-22-53(23-9-1)58-36-41-70(66(44-58)56-28-14-4-15-29-56)83-72-49-65(82(63-32-18-6-19-33-63)64-34-20-7-21-35-64)39-40-69(72)79-76-73(83)47-61(55-26-12-3-13-27-55)48-74(76)84(77-68-46-59(54-24-10-2-11-25-54)38-43-75(68)85-78(77)79)71-42-37-60(62-50-80-52-81-51-62)45-67(71)57-30-16-5-17-31-57/h1-52H.

What are the key properties of 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1102.19 g/mol, XLogP of 19.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,4-diphenylphenyl)-N,N,11,18-tetraphenyl-14-(2-phenyl-4-pyrimidin-5-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165169905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).