21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine

C37H26N2 — CID 126631430

About 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine

21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine (PubChem CID 126631430) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine.

Molecular Properties

• Compound Name: 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine
• PubChem CID: 126631430
• Molecular Formula: C37H26N2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.21
• IUPAC Name: 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine
• SMILES: Cn1c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc2c2c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C37H26N2/c1-38-35-24-29(39(27-13-3-2-4-14-27)28-20-19-25-11-5-6-12-26(25)23-28)21-22-34(35)36-32-17-9-7-15-30(32)31-16-8-10-18-33(31)37(36)38/h2-24H,1H3
• InChIKey: OQEKJSXNUUJPIA-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	10.26
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 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine?

The IUPAC name of 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine (CID 126631430) is 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine.

What is the SMILES notation for 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine?

The canonical SMILES for 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine is Cn1c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc2c2c3ccccc3c3ccccc3c21.

What is the InChIKey of 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine?

The InChIKey is OQEKJSXNUUJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-38-35-24-29(39(27-13-3-2-4-14-27)28-20-19-25-11-5-6-12-26(25)23-28)21-22-34(35)36-32-17-9-7-15-30(32)31-16-8-10-18-33(31)37(36)38/h2-24H,1H3.

What are the key properties of 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine?

21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine has a molecular weight of 498.63 g/mol, XLogP of 10.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-methyl-N-naphthalen-2-yl-N-phenyl-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-18-amine is sourced from PubChem (CID 126631430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).