N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide

C61H38N4O — CID 167347893

About N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide

N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide (PubChem CID 167347893) has the molecular formula C61H38N4O and a molecular weight of 843.00 g/mol. Its IUPAC name is N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide.

Molecular Properties

• Compound Name: N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide
• PubChem CID: 167347893
• Molecular Formula: C61H38N4O
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.30
• IUPAC Name: N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide
• SMILES: [H]/N=C(/N=C(/N=C/c1c(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)ccc2c1oc1c3ccccc3ccc21)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C61H38N4O/c62-60(43-27-25-39(26-28-43)38-13-2-1-3-14-38)64-61(51-24-12-20-40-15-6-9-21-46(40)51)63-37-53-54(34-32-50-49-31-29-42-17-8-11-23-48(42)58(49)66-59(50)53)65-55-33-30-41-16-7-10-22-47(41)57(55)52-35-44-18-4-5-19-45(44)36-56(52)65/h1-37,62H/b62-60+,63-37+,64-61+
• InChIKey: SEUJWLAURCWXIF-LNGBTNFGSA-N
• XLogP: 15.85
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	1
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-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide?

The IUPAC name of N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide (CID 167347893) is N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide.

What is the SMILES notation for N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide?

The canonical SMILES for N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide is [H]/N=C(/N=C(/N=C/c1c(-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)ccc2c1oc1c3ccccc3ccc21)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide?

The InChIKey is SEUJWLAURCWXIF-LNGBTNFGSA-N. The full InChI is InChI=1S/C61H38N4O/c62-60(43-27-25-39(26-28-43)38-13-2-1-3-14-38)64-61(51-24-12-20-40-15-6-9-21-46(40)51)63-37-53-54(34-32-50-49-31-29-42-17-8-11-23-48(42)58(49)66-59(50)53)65-55-33-30-41-16-7-10-22-47(41)57(55)52-35-44-18-4-5-19-45(44)36-56(52)65/h1-37,62H/b62-60+,63-37+,64-61+.

What are the key properties of N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide?

N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide has a molecular weight of 843.00 g/mol, XLogP of 15.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide is sourced from PubChem (CID 167347893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).