N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine

C50H41BFN3 — CID 174037718

About N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine

N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine (PubChem CID 174037718) has the molecular formula C50H41BFN3 and a molecular weight of 713.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine
• PubChem CID: 174037718
• Molecular Formula: C50H41BFN3
• Molecular Weight: 713.71 g/mol
• Exact Mass: 713.34
• IUPAC Name: N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3C2=C(C3CC=CC=CC3=C2)N4c2ccccc2)c2ccccc2F)cc1
• InChI: InChI=1S/C50H41BFN3/c1-50(2,3)35-26-28-38(29-27-35)53(44-23-14-13-22-43(44)52)39-30-31-41-47(33-39)54(36-17-8-5-9-18-36)45-24-15-25-46-48(45)51(41)42-32-34-16-7-4-12-21-40(34)49(42)55(46)37-19-10-6-11-20-37/h4-20,22-33,40H,21H2,1-3H3
• InChIKey: WDLZATJBLKEAHA-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.71
LogP ≤ 5	12.00
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 N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine (CID 174037718) is N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3C2=C(C3CC=CC=CC3=C2)N4c2ccccc2)c2ccccc2F)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine?

The InChIKey is WDLZATJBLKEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BFN3/c1-50(2,3)35-26-28-38(29-27-35)53(44-23-14-13-22-43(44)52)39-30-31-41-47(33-39)54(36-17-8-5-9-18-36)45-24-15-25-46-48(45)51(41)42-32-34-16-7-4-12-21-40(34)49(42)55(46)37-19-10-6-11-20-37/h4-20,22-33,40H,21H2,1-3H3.

What are the key properties of N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine?

N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine has a molecular weight of 713.71 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(2-fluorophenyl)-12,18-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,10.017,25.019,24]pentacosa-2(11),3,5,7,13,15,17(25),19(24),20,22-decaen-21-amine is sourced from PubChem (CID 174037718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).