(Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine

C36H27N3 — CID 123725168

About (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine

(Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine (PubChem CID 123725168) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine
• PubChem CID: 123725168
• Molecular Formula: C36H27N3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine
• SMILES: C/C=C\C(=N/c1ccc2c(c1)c1cccc3c1n2C1CC=CC=C31)c1cn(-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C36H27N3/c1-2-11-32(31-23-38(25-12-4-3-5-13-25)33-18-8-6-15-27(31)33)37-24-20-21-35-30(22-24)29-17-10-16-28-26-14-7-9-19-34(26)39(35)36(28)29/h2-18,20-23,34H,19H2,1H3/b11-2-,37-32+
• InChIKey: XPTXDRPKFTYELO-ZYVNCCGESA-N
• XLogP: 9.33
• TPSA: 22.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine?

The IUPAC name of (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine (CID 123725168) is (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine.

What is the SMILES notation for (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine?

The canonical SMILES for (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine is C/C=C\C(=N/c1ccc2c(c1)c1cccc3c1n2C1CC=CC=C31)c1cn(-c2ccccc2)c2ccccc12.

What is the InChIKey of (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine?

The InChIKey is XPTXDRPKFTYELO-ZYVNCCGESA-N. The full InChI is InChI=1S/C36H27N3/c1-2-11-32(31-23-38(25-12-4-3-5-13-25)33-18-8-6-15-27(31)33)37-24-20-21-35-30(22-24)29-17-10-16-28-26-14-7-9-19-34(26)39(35)36(28)29/h2-18,20-23,34H,19H2,1H3/b11-2-,37-32+.

What are the key properties of (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine?

(Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine has a molecular weight of 501.63 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15-octaen-5-yl)-1-(1-phenylindol-3-yl)but-2-en-1-imine is sourced from PubChem (CID 123725168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).