2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene

C19H12ClN5 — CID 71593631

IUPAC2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene
SMILESCc1ccnc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12
InChIInChI=1S/C19H12ClN5/c1-11-7-8-21-18-15(11)16(20)13-9-22-19-14(17(13)24-18)10-23-25(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZXXGUAKJYVRNJX-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.48
Rot. Bonds1

About 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene

2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene (PubChem CID 71593631) has the molecular formula C19H12ClN5 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene.

Molecular Properties

Compound Name2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene
PubChem CID71593631
Molecular FormulaC19H12ClN5
Molecular Weight345.79 g/mol
Exact Mass345.08
IUPAC Name2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene
SMILESCc1ccnc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12
InChIInChI=1S/C19H12ClN5/c1-11-7-8-21-18-15(11)16(20)13-9-22-19-14(17(13)24-18)10-23-25(19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZXXGUAKJYVRNJX-UHFFFAOYSA-N
XLogP4.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene?
The IUPAC name of 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene (CID 71593631) is 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene.
What is the SMILES notation for 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene?
The canonical SMILES for 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene is Cc1ccnc2nc3c(cnc4c3cnn4-c3ccccc3)c(Cl)c12.
What is the InChIKey of 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene?
The InChIKey is ZXXGUAKJYVRNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5/c1-11-7-8-21-18-15(11)16(20)13-9-22-19-14(17(13)24-18)10-23-25(19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene?
2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene has a molecular weight of 345.79 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-14-phenyl-7,9,13,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene is sourced from PubChem (CID 71593631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).