N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine

C57H39N3 — CID 129127858

About N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine

N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine (PubChem CID 129127858) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
• PubChem CID: 129127858
• Molecular Formula: C57H39N3
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.31
• IUPAC Name: N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine
• SMILES: C=C/C=N/c1c(C)ccc2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4)cc3)nc12
• InChI: InChI=1S/C57H39N3/c1-3-34-58-54-37(2)22-23-42-32-33-52(59-56(42)54)40-28-24-38(25-29-40)39-26-30-41(31-27-39)55-49-35-48-45-18-10-12-20-50(45)57(43-14-6-4-7-15-43,44-16-8-5-9-17-44)51(48)36-47(49)46-19-11-13-21-53(46)60-55/h3-36H,1H2,2H3/b58-34+
• InChIKey: LVNAZEXBYHTMOD-BMTZUBCESA-N
• XLogP: 14.50
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?

The IUPAC name of N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine (CID 129127858) is N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine.

What is the SMILES notation for N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?

The canonical SMILES for N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine is C=C/C=N/c1c(C)ccc2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6c6cc7c(cc56)-c5ccccc5C7(c5ccccc5)c5ccccc5)cc4)cc3)nc12.

What is the InChIKey of N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?

The InChIKey is LVNAZEXBYHTMOD-BMTZUBCESA-N. The full InChI is InChI=1S/C57H39N3/c1-3-34-58-54-37(2)22-23-42-32-33-52(59-56(42)54)40-28-24-38(25-29-40)39-26-30-41(31-27-39)55-49-35-48-45-18-10-12-20-50(45)57(43-14-6-4-7-15-43,44-16-8-5-9-17-44)51(48)36-47(49)46-19-11-13-21-53(46)60-55/h3-36H,1H2,2H3/b58-34+.

What are the key properties of N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine?

N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine has a molecular weight of 765.96 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-21-yl)phenyl]phenyl]-7-methylquinolin-8-yl]prop-2-en-1-imine is sourced from PubChem (CID 129127858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).