4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile

C35H21N5 — CID 90306502

About 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile

4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile (PubChem CID 90306502) has the molecular formula C35H21N5 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile
• PubChem CID: 90306502
• Molecular Formula: C35H21N5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.18
• IUPAC Name: 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)c2cccc3nccnc23)cc1
• InChI: InChI=1S/C35H21N5/c36-22-23-12-15-26(16-13-23)39(32-11-5-9-28-35(32)38-21-20-37-28)29-18-19-31-34-27(29)17-14-24-6-4-10-30(33(24)34)40(31)25-7-2-1-3-8-25/h1-21H
• InChIKey: DMJLSSVFUIZVNB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile?

The IUPAC name of 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile (CID 90306502) is 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile.

What is the SMILES notation for 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile?

The canonical SMILES for 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile is N#Cc1ccc(N(c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)c2cccc3nccnc23)cc1.

What is the InChIKey of 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile?

The InChIKey is DMJLSSVFUIZVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5/c36-22-23-12-15-26(16-13-23)39(32-11-5-9-28-35(32)38-21-20-37-28)29-18-19-31-34-27(29)17-14-24-6-4-10-30(33(24)34)40(31)25-7-2-1-3-8-25/h1-21H.

What are the key properties of 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile?

4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile has a molecular weight of 511.59 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile is sourced from PubChem (CID 90306502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).