N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine

C39H28N2 — CID 126631361

About N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine

N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine (PubChem CID 126631361) has the molecular formula C39H28N2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine.

Molecular Properties

• Compound Name: N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
• PubChem CID: 126631361
• Molecular Formula: C39H28N2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine
• SMILES: CN(c1ccccc1)c1ccc2c(c1)c1c3ccccc3c3ccccc3c1n2-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C39H28N2/c1-40(29-16-6-3-7-17-29)30-23-24-37-36(26-30)38-34-21-10-8-19-32(34)33-20-9-11-22-35(33)39(38)41(37)31-18-12-15-28(25-31)27-13-4-2-5-14-27/h2-26H,1H3
• InChIKey: JELTYSNHTAACSG-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	10.52
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-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?

The IUPAC name of N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine (CID 126631361) is N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine.

What is the SMILES notation for N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?

The canonical SMILES for N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine is CN(c1ccccc1)c1ccc2c(c1)c1c3ccccc3c3ccccc3c1n2-c1cccc(-c2ccccc2)c1.

What is the InChIKey of N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?

The InChIKey is JELTYSNHTAACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2/c1-40(29-16-6-3-7-17-29)30-23-24-37-36(26-30)38-34-21-10-8-19-32(34)33-20-9-11-22-35(33)39(38)41(37)31-18-12-15-28(25-31)27-13-4-2-5-14-27/h2-26H,1H3.

What are the key properties of N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine?

N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine has a molecular weight of 524.67 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-phenyl-21-(3-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-amine is sourced from PubChem (CID 126631361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).