N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine

C46H29NO — CID 170779528

About N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine

N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine (PubChem CID 170779528) has the molecular formula C46H29NO and a molecular weight of 611.74 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine
• PubChem CID: 170779528
• Molecular Formula: C46H29NO
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine
• SMILES: c1ccc2cc(-c3ccc(N(c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)c4cccc5ccccc45)cc3)ccc2c1
• InChI: InChI=1S/C46H29NO/c1-2-10-34-26-35(18-16-30(34)8-1)31-20-23-37(24-21-31)47(44-14-7-11-32-9-3-4-12-39(32)44)38-25-22-33-17-19-36-27-46-43(29-42(36)41(33)28-38)40-13-5-6-15-45(40)48-46/h1-29H
• InChIKey: YQHCTGJPFXWCHU-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine?

The IUPAC name of N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine (CID 170779528) is N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine?

The canonical SMILES for N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine is c1ccc2cc(-c3ccc(N(c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)c4cccc5ccccc45)cc3)ccc2c1.

What is the InChIKey of N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine?

The InChIKey is YQHCTGJPFXWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO/c1-2-10-34-26-35(18-16-30(34)8-1)31-20-23-37(24-21-31)47(44-14-7-11-32-9-3-4-12-39(32)44)38-25-22-33-17-19-36-27-46-43(29-42(36)41(33)28-38)40-13-5-6-15-45(40)48-46/h1-29H.

What are the key properties of N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine?

N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine has a molecular weight of 611.74 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-(4-naphthalen-2-ylphenyl)-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-amine is sourced from PubChem (CID 170779528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).