N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide

C47H35N5 — CID 144645258

About N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide

N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide (PubChem CID 144645258) has the molecular formula C47H35N5 and a molecular weight of 669.83 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide.

Molecular Properties

• Compound Name: N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide
• PubChem CID: 144645258
• Molecular Formula: C47H35N5
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.29
• IUPAC Name: N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide
• SMILES: [H]/N=C(\N=C(/N)c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(-n3c4ccccc4c4ccc5cc6c(ccn6-c6ccccc6)cc5c43)ccc1-2
• InChI: InChI=1S/C47H35N5/c1-47(2)40-26-32(46(49)50-45(48)29-11-5-3-6-12-29)18-20-35(40)36-22-19-34(28-41(36)47)52-42-16-10-9-15-37(42)38-21-17-30-27-43-31(25-39(30)44(38)52)23-24-51(43)33-13-7-4-8-14-33/h3-28H,1-2H3,(H3,48,49,50)
• InChIKey: NZDVBROJYBIVRZ-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 72.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide?

The IUPAC name of N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide (CID 144645258) is N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide.

What is the SMILES notation for N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide?

The canonical SMILES for N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide is [H]/N=C(\N=C(/N)c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(-n3c4ccccc4c4ccc5cc6c(ccn6-c6ccccc6)cc5c43)ccc1-2.

What is the InChIKey of N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide?

The InChIKey is NZDVBROJYBIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5/c1-47(2)40-26-32(46(49)50-45(48)29-11-5-3-6-12-29)18-20-35(40)36-22-19-34(28-41(36)47)52-42-16-10-9-15-37(42)38-21-17-30-27-43-31(25-39(30)44(38)52)23-24-51(43)33-13-7-4-8-14-33/h3-28H,1-2H3,(H3,48,49,50).

What are the key properties of N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide?

N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide has a molecular weight of 669.83 g/mol, XLogP of 10.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino(phenyl)methylidene]-9,9-dimethyl-7-(7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaen-20-yl)fluorene-2-carboximidamide is sourced from PubChem (CID 144645258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).