(16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine

C55H47BN4 — CID 168795876

About (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine

(16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine (PubChem CID 168795876) has the molecular formula C55H47BN4 and a molecular weight of 774.82 g/mol. Its IUPAC name is (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine.

Molecular Properties

• Compound Name: (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine
• PubChem CID: 168795876
• Molecular Formula: C55H47BN4
• Molecular Weight: 774.82 g/mol
• Exact Mass: 774.39
• IUPAC Name: (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine
• SMILES: CC[C@@]1(C)c2cccc3c2N(c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2cccc(N(c3ccccc3)c3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C55H47BN4/c1-5-55(4)46-31-19-32-48-53(46)60(54(55,2)3)50-34-20-33-49-52(50)56(48)47-36-35-45(58(41-25-14-8-15-26-41)42-27-16-9-17-28-42)38-51(47)59(49)44-30-18-29-43(37-44)57(39-21-10-6-11-22-39)40-23-12-7-13-24-40/h6-38H,5H2,1-4H3/t55-/m0/s1
• InChIKey: LIEORUQGMBXNEY-GNFJTHHVSA-N
• XLogP: 12.84
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.82
LogP ≤ 5	12.84
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 (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine?

The IUPAC name of (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine (CID 168795876) is (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine.

What is the SMILES notation for (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine?

The canonical SMILES for (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine is CC[C@@]1(C)c2cccc3c2N(c2cccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2cccc(N(c3ccccc3)c3ccccc3)c2)C1(C)C.

What is the InChIKey of (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine?

The InChIKey is LIEORUQGMBXNEY-GNFJTHHVSA-N. The full InChI is InChI=1S/C55H47BN4/c1-5-55(4)46-31-19-32-48-53(46)60(54(55,2)3)50-34-20-33-49-52(50)56(48)47-36-35-45(58(41-25-14-8-15-26-41)42-27-16-9-17-28-42)38-51(47)59(49)44-30-18-29-43(37-44)57(39-21-10-6-11-22-39)40-23-12-7-13-24-40/h6-38H,5H2,1-4H3/t55-/m0/s1.

What are the key properties of (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine?

(16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine has a molecular weight of 774.82 g/mol, XLogP of 12.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine is sourced from PubChem (CID 168795876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).