2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline

C47H35N3 — CID 118895597

About 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline

2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline (PubChem CID 118895597) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline.

Molecular Properties

• Compound Name: 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline
• PubChem CID: 118895597
• Molecular Formula: C47H35N3
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.28
• IUPAC Name: 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline
• SMILES: CNc1ccccc1/C(=N/Cc1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1)c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C47H35N3/c1-48-42-21-10-9-20-41(42)47(37-17-11-16-36(30-37)33-12-3-2-4-13-33)49-31-32-22-26-38(27-23-32)50-43-28-24-34-14-5-7-18-39(34)45(43)46-40-19-8-6-15-35(40)25-29-44(46)50/h2-30,48H,31H2,1H3/b49-47+
• InChIKey: SVZDZGRBCKNQQW-QRJBROTBSA-N
• XLogP: 11.84
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline?

The IUPAC name of 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline (CID 118895597) is 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline.

What is the SMILES notation for 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline?

The canonical SMILES for 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline is CNc1ccccc1/C(=N/Cc1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1)c1cccc(-c2ccccc2)c1.

What is the InChIKey of 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline?

The InChIKey is SVZDZGRBCKNQQW-QRJBROTBSA-N. The full InChI is InChI=1S/C47H35N3/c1-48-42-21-10-9-20-41(42)47(37-17-11-16-36(30-37)33-12-3-2-4-13-33)49-31-32-22-26-38(27-23-32)50-43-28-24-34-14-5-7-18-39(34)45(43)46-40-19-8-6-15-35(40)25-29-44(46)50/h2-30,48H,31H2,1H3/b49-47+.

What are the key properties of 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline?

2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline has a molecular weight of 641.82 g/mol, XLogP of 11.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]methyl]-C-(3-phenylphenyl)carbonimidoyl]-N-methylaniline is sourced from PubChem (CID 118895597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).