N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine

C41H26N2O — CID 170779313

About N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine

N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine (PubChem CID 170779313) has the molecular formula C41H26N2O and a molecular weight of 562.67 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine
• PubChem CID: 170779313
• Molecular Formula: C41H26N2O
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)cn2)cc1
• InChI: InChI=1S/C41H26N2O/c1-2-9-29(10-3-1)39-21-20-34(26-42-39)43(32-18-16-27-8-4-5-11-30(27)22-32)33-19-17-28-14-15-31-23-41-38(25-37(31)36(28)24-33)35-12-6-7-13-40(35)44-41/h1-26H
• InChIKey: OZAQPPKRPOODFL-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	11.58
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-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine?

The IUPAC name of N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine (CID 170779313) is N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine.

What is the SMILES notation for N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine?

The canonical SMILES for N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)cn2)cc1.

What is the InChIKey of N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine?

The InChIKey is OZAQPPKRPOODFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2O/c1-2-9-29(10-3-1)39-21-20-34(26-42-39)43(32-18-16-27-8-4-5-11-30(27)22-32)33-19-17-28-14-15-31-23-41-38(25-37(31)36(28)24-33)35-12-6-7-13-40(35)44-41/h1-26H.

What are the key properties of N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine?

N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine has a molecular weight of 562.67 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-6-phenylpyridin-3-amine is sourced from PubChem (CID 170779313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).