9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene

C22H14N4 — CID 169309373

IUPAC9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene
SMILESc1ccc(N2C3=Nc4cccc5cccc(c45)N3c3ncccc32)cc1
InChIInChI=1S/C22H14N4/c1-2-9-16(10-3-1)25-19-13-6-14-23-21(19)26-18-12-5-8-15-7-4-11-17(20(15)18)24-22(25)26/h1-14H
InChIKeyNJHUTYBHHJCXMF-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.53
Rot. Bonds1

About 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene

9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene (PubChem CID 169309373) has the molecular formula C22H14N4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene
PubChem CID169309373
Molecular FormulaC22H14N4
Molecular Weight334.38 g/mol
Exact Mass334.12
IUPAC Name9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene
SMILESc1ccc(N2C3=Nc4cccc5cccc(c45)N3c3ncccc32)cc1
InChIInChI=1S/C22H14N4/c1-2-9-16(10-3-1)25-19-13-6-14-23-21(19)26-18-12-5-8-15-7-4-11-17(20(15)18)24-22(25)26/h1-14H
InChIKeyNJHUTYBHHJCXMF-UHFFFAOYSA-N
XLogP5.53
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

Analyze 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene?
The IUPAC name of 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene (CID 169309373) is 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene.
What is the SMILES notation for 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene?
The canonical SMILES for 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene is c1ccc(N2C3=Nc4cccc5cccc(c45)N3c3ncccc32)cc1.
What is the InChIKey of 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene?
The InChIKey is NJHUTYBHHJCXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4/c1-2-9-16(10-3-1)25-19-13-6-14-23-21(19)26-18-12-5-8-15-7-4-11-17(20(15)18)24-22(25)26/h1-14H.
What are the key properties of 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene?
9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene has a molecular weight of 334.38 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2,4,9,11-tetrazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(19),3(8),4,6,10,12,14,16(20),17-nonaene is sourced from PubChem (CID 169309373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).