N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine

C37H24N2O — CID 170122328

About N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine

N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine (PubChem CID 170122328) has the molecular formula C37H24N2O and a molecular weight of 512.61 g/mol. Its IUPAC name is N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine.

Molecular Properties

• Compound Name: N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
• PubChem CID: 170122328
• Molecular Formula: C37H24N2O
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
• SMILES: c1ccc(-c2nc3c4ccc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c4ccccc4c3o2)cc1
• InChI: InChI=1S/C37H24N2O/c1-4-12-26(13-5-1)37-38-35-32-23-21-25-20-22-29(39(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-33(25)34(32)30-18-10-11-19-31(30)36(35)40-37/h1-24H
• InChIKey: MGDKXCVGOQGVPM-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine?

The IUPAC name of N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine (CID 170122328) is N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine.

What is the SMILES notation for N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine?

The canonical SMILES for N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine is c1ccc(-c2nc3c4ccc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c4ccccc4c3o2)cc1.

What is the InChIKey of N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine?

The InChIKey is MGDKXCVGOQGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2O/c1-4-12-26(13-5-1)37-38-35-32-23-21-25-20-22-29(39(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-33(25)34(32)30-18-10-11-19-31(30)36(35)40-37/h1-24H.

What are the key properties of N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine?

N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine has a molecular weight of 512.61 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine is sourced from PubChem (CID 170122328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).