N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

C63H53BFN3OSi — CID 158042524

About N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (PubChem CID 158042524) has the molecular formula C63H53BFN3OSi and a molecular weight of 926.03 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• PubChem CID: 158042524
• Molecular Formula: C63H53BFN3OSi
• Molecular Weight: 926.03 g/mol
• Exact Mass: 925.40
• IUPAC Name: N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cc([Si](C)(C)C)cc4c2B3c2cc3c(-c5ccccc5)oc(-c5ccccc5)c3cc2N4c2ccccc2)c2ccccc2F)cc1
• InChI: InChI=1S/C63H53BFN3OSi/c1-63(2,3)44-31-33-47(34-32-44)66(55-30-20-19-29-54(55)65)48-35-36-52-56(37-48)67(45-25-15-9-16-26-45)58-38-49(70(4,5)6)39-59-60(58)64(52)53-40-50-51(41-57(53)68(59)46-27-17-10-18-28-46)62(43-23-13-8-14-24-43)69-61(50)42-21-11-7-12-22-42/h7-41H,1-6H3
• InChIKey: QDYDRZDAFWXAKF-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.03
LogP ≤ 5	15.30
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 N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (CID 158042524) is N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cc([Si](C)(C)C)cc4c2B3c2cc3c(-c5ccccc5)oc(-c5ccccc5)c3cc2N4c2ccccc2)c2ccccc2F)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The InChIKey is QDYDRZDAFWXAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H53BFN3OSi/c1-63(2,3)44-31-33-47(34-32-44)66(55-30-20-19-29-54(55)65)48-35-36-52-56(37-48)67(45-25-15-9-16-26-45)58-38-49(70(4,5)6)39-59-60(58)64(52)53-40-50-51(41-57(53)68(59)46-27-17-10-18-28-46)62(43-23-13-8-14-24-43)69-61(50)42-21-11-7-12-22-42/h7-41H,1-6H3.

What are the key properties of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine has a molecular weight of 926.03 g/mol, XLogP of 15.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-8,14,18,20-tetraphenyl-11-trimethylsilyl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is sourced from PubChem (CID 158042524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).