N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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

C44H29NO — CID 170779110

About N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 170779110) has the molecular formula C44H29NO and a molecular weight of 587.72 g/mol. Its IUPAC name is N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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: 170779110
• Molecular Formula: C44H29NO
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.22
• IUPAC Name: N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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: c1ccc(-c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1
• InChI: InChI=1S/C44H29NO/c1-3-12-30(13-4-1)37-18-7-8-19-38(37)32-14-11-17-35(26-32)45(34-15-5-2-6-16-34)36-25-24-31-22-23-33-27-44-42(29-41(33)40(31)28-36)39-20-9-10-21-43(39)46-44/h1-29H
• InChIKey: GMTCTXJQZGYUTA-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	12.70
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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 170779110) is N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 c1ccc(-c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1.

What is the InChIKey of N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 GMTCTXJQZGYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO/c1-3-12-30(13-4-1)37-18-7-8-19-38(37)32-14-11-17-35(26-32)45(34-15-5-2-6-16-34)36-25-24-31-22-23-33-27-44-42(29-41(33)40(31)28-36)39-20-9-10-21-43(39)46-44/h1-29H.

What are the key properties of N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 587.72 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[3-(2-phenylphenyl)phenyl]-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 170779110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).