benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene

C52H41N3 — CID 145303466

About benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene

benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene (PubChem CID 145303466) has the molecular formula C52H41N3 and a molecular weight of 707.92 g/mol. Its IUPAC name is benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene.

Molecular Properties

• Compound Name: benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene
• PubChem CID: 145303466
• Molecular Formula: C52H41N3
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.33
• IUPAC Name: benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene
• SMILES: Cc1ccccc1.Cc1ccccc1-c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-n2c3ccccc3c3cccc1c32.[H]/N=C(\N)c1ccccc1
• InChI: InChI=1S/C38H25N.C7H8N2.C7H8/c1-24-11-2-3-12-26(24)25-21-22-28-27-13-4-6-16-31(27)38(34(28)23-25)32-17-7-9-20-36(32)39-35-19-8-5-14-29(35)30-15-10-18-33(38)37(30)39;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h2-23H,1H3;1-5H,(H3,8,9);2-6H,1H3
• InChIKey: XLRXDFLEIYCLEO-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 54.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	12.40
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 benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene?

The IUPAC name of benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene (CID 145303466) is benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene.

What is the SMILES notation for benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene?

The canonical SMILES for benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene is Cc1ccccc1.Cc1ccccc1-c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-n2c3ccccc3c3cccc1c32.[H]/N=C(\N)c1ccccc1.

What is the InChIKey of benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene?

The InChIKey is XLRXDFLEIYCLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N.C7H8N2.C7H8/c1-24-11-2-3-12-26(24)25-21-22-28-27-13-4-6-16-31(27)38(34(28)23-25)32-17-7-9-20-36(32)39-35-19-8-5-14-29(35)30-15-10-18-33(38)37(30)39;8-7(9)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h2-23H,1H3;1-5H,(H3,8,9);2-6H,1H3.

What are the key properties of benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene?

benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene has a molecular weight of 707.92 g/mol, XLogP of 12.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzenecarboximidamide;2'-(2-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];toluene is sourced from PubChem (CID 145303466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).