N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine

C61H48BN3Si — CID 148600586

About N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine

N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine (PubChem CID 148600586) has the molecular formula C61H48BN3Si and a molecular weight of 861.97 g/mol. Its IUPAC name is N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine.

Molecular Properties

• Compound Name: N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
• PubChem CID: 148600586
• Molecular Formula: C61H48BN3Si
• Molecular Weight: 861.97 g/mol
• Exact Mass: 861.37
• IUPAC Name: N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine
• SMILES: C[Si](C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C61H48BN3Si/c1-66(2,3)51-40-57-61-58(41-51)65(49-29-17-8-18-30-49)59-42-56(63(47-25-13-6-14-26-47)48-27-15-7-16-28-48)52-31-19-20-32-53(52)60(59)62(61)54-39-46(44-23-11-5-12-24-44)35-38-55(54)64(57)50-36-33-45(34-37-50)43-21-9-4-10-22-43/h4-42H,1-3H3
• InChIKey: NCKWETMFIZHBNJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.97
LogP ≤ 5	14.27
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,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The IUPAC name of N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine (CID 148600586) is N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine.

What is the SMILES notation for N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The canonical SMILES for N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine is C[Si](C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)c4ccccc4c1B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

The InChIKey is NCKWETMFIZHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48BN3Si/c1-66(2,3)51-40-57-61-58(41-51)65(49-29-17-8-18-30-49)59-42-56(63(47-25-13-6-14-26-47)48-27-15-7-16-28-48)52-31-19-20-32-53(52)60(59)62(61)54-39-46(44-23-11-5-12-24-44)35-38-55(54)64(57)50-36-33-45(34-37-50)43-21-9-4-10-22-43/h4-42H,1-3H3.

What are the key properties of N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine?

N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine has a molecular weight of 861.97 g/mol, XLogP of 14.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,12,22-tetraphenyl-18-(4-phenylphenyl)-15-trimethylsilyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaen-9-amine is sourced from PubChem (CID 148600586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).