N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine

C49H32BN3S — CID 163826487

About N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine

N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine (PubChem CID 163826487) has the molecular formula C49H32BN3S and a molecular weight of 705.70 g/mol. Its IUPAC name is N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine.

Molecular Properties

• Compound Name: N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine
• PubChem CID: 163826487
• Molecular Formula: C49H32BN3S
• Molecular Weight: 705.70 g/mol
• Exact Mass: 705.24
• IUPAC Name: N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine
• SMILES: c1ccc(-c2ccc3c(c2)Sc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc(-c3ccccc3)cc3nc(-c5ccccc5)n-4c23)cc1
• InChI: InChI=1S/C49H32BN3S/c1-6-16-33(17-7-1)36-26-27-41-45(30-36)54-46-32-40(52(38-22-12-4-13-23-38)39-24-14-5-15-25-39)31-44-47(46)50(41)42-28-37(34-18-8-2-9-19-34)29-43-48(42)53(44)49(51-43)35-20-10-3-11-21-35/h1-32H
• InChIKey: GLZPPONJTXOXSN-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.70
LogP ≤ 5	10.79
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,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine?

The IUPAC name of N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine (CID 163826487) is N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine.

What is the SMILES notation for N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine?

The canonical SMILES for N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine is c1ccc(-c2ccc3c(c2)Sc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc(-c3ccccc3)cc3nc(-c5ccccc5)n-4c23)cc1.

What is the InChIKey of N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine?

The InChIKey is GLZPPONJTXOXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32BN3S/c1-6-16-33(17-7-1)36-26-27-41-45(30-36)54-46-32-40(52(38-22-12-4-13-23-38)39-24-14-5-15-25-39)31-44-47(46)50(41)42-28-37(34-18-8-2-9-19-34)29-43-48(42)53(44)49(51-43)35-20-10-3-11-21-35/h1-32H.

What are the key properties of N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine?

N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine has a molecular weight of 705.70 g/mol, XLogP of 10.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5,15,19-pentakis-phenyl-8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-11-amine is sourced from PubChem (CID 163826487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).