2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C19H10Cl2N4 — CID 71593658

IUPAC2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESClc1ccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C19H10Cl2N4/c20-11-6-7-16-13(8-11)17(21)14-9-22-19-15(18(14)24-16)10-23-25(19)12-4-2-1-3-5-12/h1-10H
InChIKeyXVXVODPTWYKTOB-UHFFFAOYSA-N
MW365.22 g/mol
LogP5.43
Rot. Bonds1

About 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 71593658) has the molecular formula C19H10Cl2N4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

Compound Name2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
PubChem CID71593658
Molecular FormulaC19H10Cl2N4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
SMILESClc1ccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C19H10Cl2N4/c20-11-6-7-16-13(8-11)17(21)14-9-22-19-15(18(14)24-16)10-23-25(19)12-4-2-1-3-5-12/h1-10H
InChIKeyXVXVODPTWYKTOB-UHFFFAOYSA-N
XLogP5.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The IUPAC name of 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 71593658) is 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.
What is the SMILES notation for 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The canonical SMILES for 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is Clc1ccc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c2c1.
What is the InChIKey of 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
The InChIKey is XVXVODPTWYKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N4/c20-11-6-7-16-13(8-11)17(21)14-9-22-19-15(18(14)24-16)10-23-25(19)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?
2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 365.22 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 71593658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).