3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C58H40N6 — CID 164724135

About 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide

3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 164724135) has the molecular formula C58H40N6 and a molecular weight of 821.00 g/mol. Its IUPAC name is 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
• PubChem CID: 164724135
• Molecular Formula: C58H40N6
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.33
• IUPAC Name: 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
• SMILES: N/C(=N\C(=N/Cc1cccc2c3cc4c(-c5ccccc5)nc5ccccc5c4cc3n(-c3ccccc3)c12)c1ccccc1)c1cccc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C58H40N6/c59-57(40-22-16-26-43(34-40)63-52-32-14-11-28-45(52)46-29-12-15-33-53(46)63)62-58(39-20-6-2-7-21-39)60-37-41-23-17-30-47-49-35-50-48(36-54(49)64(56(41)47)42-24-8-3-9-25-42)44-27-10-13-31-51(44)61-55(50)38-18-4-1-5-19-38/h1-36H,37H2,(H2,59,60,62)
• InChIKey: OXBQINURXFOGSV-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 73.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The IUPAC name of 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 164724135) is 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

What is the SMILES notation for 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The canonical SMILES for 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is N/C(=N\C(=N/Cc1cccc2c3cc4c(-c5ccccc5)nc5ccccc5c4cc3n(-c3ccccc3)c12)c1ccccc1)c1cccc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

The InChIKey is OXBQINURXFOGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N6/c59-57(40-22-16-26-43(34-40)63-52-32-14-11-28-45(52)46-29-12-15-33-53(46)63)62-58(39-20-6-2-7-21-39)60-37-41-23-17-30-47-49-35-50-48(36-54(49)64(56(41)47)42-24-8-3-9-25-42)44-27-10-13-31-51(44)61-55(50)38-18-4-1-5-19-38/h1-36H,37H2,(H2,59,60,62).

What are the key properties of 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide?

3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 821.00 g/mol, XLogP of 13.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-N'-[N-[(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-8-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 164724135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).