N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine

C56H40N2 — CID 139567383

About N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine

N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine (PubChem CID 139567383) has the molecular formula C56H40N2 and a molecular weight of 740.95 g/mol. Its IUPAC name is N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine.

Molecular Properties

• Compound Name: N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine
• PubChem CID: 139567383
• Molecular Formula: C56H40N2
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.32
• IUPAC Name: N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine
• SMILES: C=Nc1c(/C=C\C)cccc1-c1ccc2c3ccc(-c4ccc(-c5c6c(nc7ccc8ccccc8c57)-c5ccccc5C6(C)C)cc4)cc3c3ccccc3c2c1
• InChI: InChI=1S/C56H40N2/c1-5-13-37-15-12-20-41(54(37)57-4)39-27-30-45-44-29-26-38(32-47(44)42-17-8-9-18-43(42)48(45)33-39)34-22-24-36(25-23-34)51-52-40-16-7-6-14-35(40)28-31-50(52)58-55-46-19-10-11-21-49(46)56(2,3)53(51)55/h5-33H,4H2,1-3H3/b13-5-
• InChIKey: WDKJMEUEJJTEKU-ACAGNQJTSA-N
• XLogP: 15.52
• TPSA: 25.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine?

The IUPAC name of N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine (CID 139567383) is N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine.

What is the SMILES notation for N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine?

The canonical SMILES for N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine is C=Nc1c(/C=C\C)cccc1-c1ccc2c3ccc(-c4ccc(-c5c6c(nc7ccc8ccccc8c57)-c5ccccc5C6(C)C)cc4)cc3c3ccccc3c2c1.

What is the InChIKey of N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine?

The InChIKey is WDKJMEUEJJTEKU-ACAGNQJTSA-N. The full InChI is InChI=1S/C56H40N2/c1-5-13-37-15-12-20-41(54(37)57-4)39-27-30-45-44-29-26-38(32-47(44)42-17-8-9-18-43(42)48(45)33-39)34-22-24-36(25-23-34)51-52-40-16-7-6-14-35(40)28-31-50(52)58-55-46-19-10-11-21-49(46)56(2,3)53(51)55/h5-33H,4H2,1-3H3/b13-5-.

What are the key properties of N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine?

N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine has a molecular weight of 740.95 g/mol, XLogP of 15.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[4-(10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]triphenylen-2-yl]-6-[(Z)-prop-1-enyl]phenyl]methanimine is sourced from PubChem (CID 139567383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).