N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine

C₄₉H₃₄N₄ — CID 144705628

About N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine

N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine (PubChem CID 144705628) has the molecular formula C₄₉H₃₄N₄ and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine
• PubChem CID: 144705628
• Molecular Formula: C₄₉H₃₄N₄
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine
• SMILES: C=Nc1ccccc1N1Cc2cc3c(cc2-c2ccccc21)c1ccccc1n3-c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C49H34N4/c1-50-43-23-10-13-26-48(43)52-32-37-30-49-42(31-41(37)39-21-8-11-24-46(39)52)40-22-9-12-25-47(40)53(49)38-20-14-19-35(27-38)45-29-36(33-15-4-2-5-16-33)28-44(51-45)34-17-6-3-7-18-34/h2-31H,1,32H2
• InChIKey: LLQZOURYIODEJV-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine?

The IUPAC name of N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine (CID 144705628) is N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine.

What is the SMILES notation for N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine?

The canonical SMILES for N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine is C=Nc1ccccc1N1Cc2cc3c(cc2-c2ccccc21)c1ccccc1n3-c1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine?

The InChIKey is LLQZOURYIODEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-50-43-23-10-13-26-48(43)52-32-37-30-49-42(31-41(37)39-21-8-11-24-46(39)52)40-22-9-12-25-47(40)53(49)38-20-14-19-35(27-38)45-29-36(33-15-4-2-5-16-33)28-44(51-45)34-17-6-3-7-18-34/h2-31H,1,32H2.

What are the key properties of N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine?

N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine has a molecular weight of 678.84 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16,18,20-nonaen-15-yl]phenyl]methanimine is sourced from PubChem (CID 144705628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144705628 — identifiers, structure, computed properties (public domain)

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