4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile

C53H33N3 — CID 90363913

About 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile

4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile (PubChem CID 90363913) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile
• PubChem CID: 90363913
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4cc(/C=C/c5cc6ccc7cccc8c7c6c(c5)n8-c5ccccc5)ccc43)c2)cc1
• InChI: InChI=1S/C53H33N3/c54-34-36-15-23-45(24-16-36)55(46-25-22-38-7-4-5-8-40(38)32-46)47-26-28-49-42(33-47)20-19-41-29-35(17-27-48(41)49)13-14-37-30-43-21-18-39-9-6-12-50-52(39)53(43)51(31-37)56(50)44-10-2-1-3-11-44/h1-33H/b14-13+
• InChIKey: USGAJFVXGILNNV-BUHFOSPRSA-N
• XLogP: 14.35
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile?

The IUPAC name of 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile (CID 90363913) is 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile is N#Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(ccc4cc(/C=C/c5cc6ccc7cccc8c7c6c(c5)n8-c5ccccc5)ccc43)c2)cc1.

What is the InChIKey of 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile?

The InChIKey is USGAJFVXGILNNV-BUHFOSPRSA-N. The full InChI is InChI=1S/C53H33N3/c54-34-36-15-23-45(24-16-36)55(46-25-22-38-7-4-5-8-40(38)32-46)47-26-28-49-42(33-47)20-19-41-29-35(17-27-48(41)49)13-14-37-30-43-21-18-39-9-6-12-50-52(39)53(43)51(31-37)56(50)44-10-2-1-3-11-44/h1-33H/b14-13+.

What are the key properties of 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile?

4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile has a molecular weight of 711.87 g/mol, XLogP of 14.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[naphthalen-2-yl-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]phenanthren-2-yl]amino]benzonitrile is sourced from PubChem (CID 90363913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).