N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine

C48H31BN2O — CID 146833173

About N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine

N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine (PubChem CID 146833173) has the molecular formula C48H31BN2O and a molecular weight of 662.60 g/mol. Its IUPAC name is N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine.

Molecular Properties

• Compound Name: N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine
• PubChem CID: 146833173
• Molecular Formula: C48H31BN2O
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.25
• IUPAC Name: N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4N(c4ccccc4)c4c2c2ccccc2c2ccccc42)O3)cc1
• InChI: InChI=1S/C48H31BN2O/c1-4-17-32(18-5-1)50(33-19-6-2-7-20-33)42-31-44-45(39-27-14-12-25-37(39)42)49-46-38-26-13-10-23-35(38)36-24-11-15-28-40(36)48(46)51(34-21-8-3-9-22-34)41-29-16-30-43(52-44)47(41)49/h1-31H
• InChIKey: SEPCHFVMPSCWFS-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine?

The IUPAC name of N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine (CID 146833173) is N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine.

What is the SMILES notation for N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine?

The canonical SMILES for N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine is c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4N(c4ccccc4)c4c2c2ccccc2c2ccccc42)O3)cc1.

What is the InChIKey of N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine?

The InChIKey is SEPCHFVMPSCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2O/c1-4-17-32(18-5-1)50(33-19-6-2-7-20-33)42-31-44-45(39-27-14-12-25-37(39)42)49-46-38-26-13-10-23-35(38)36-24-11-15-28-40(36)48(46)51(34-21-8-3-9-22-34)41-29-16-30-43(52-44)47(41)49/h1-31H.

What are the key properties of N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine?

N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine has a molecular weight of 662.60 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine is sourced from PubChem (CID 146833173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).