N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide

C36H24N4 — CID 166656564

About N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide

N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide (PubChem CID 166656564) has the molecular formula C36H24N4 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide
• PubChem CID: 166656564
• Molecular Formula: C36H24N4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide
• SMILES: [H]/N=C(\N=C(/N)c1ccccc1)c1ccc2ccccc2c1-c1ccc2c3cccc4c5ccccc5n(c2c1)c43
• InChI: InChI=1S/C36H24N4/c37-35(23-10-2-1-3-11-23)39-36(38)30-20-17-22-9-4-5-12-25(22)33(30)24-18-19-27-29-15-8-14-28-26-13-6-7-16-31(26)40(34(28)29)32(27)21-24/h1-21H,(H3,37,38,39)
• InChIKey: CSAWGDOSGHPPIL-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 66.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide?

The IUPAC name of N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide (CID 166656564) is N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide.

What is the SMILES notation for N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide?

The canonical SMILES for N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide is [H]/N=C(\N=C(/N)c1ccccc1)c1ccc2ccccc2c1-c1ccc2c3cccc4c5ccccc5n(c2c1)c43.

What is the InChIKey of N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide?

The InChIKey is CSAWGDOSGHPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4/c37-35(23-10-2-1-3-11-23)39-36(38)30-20-17-22-9-4-5-12-25(22)33(30)24-18-19-27-29-15-8-14-28-26-13-6-7-16-31(26)40(34(28)29)32(27)21-24/h1-21H,(H3,37,38,39).

What are the key properties of N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide?

N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide has a molecular weight of 512.62 g/mol, XLogP of 8.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide is sourced from PubChem (CID 166656564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).