5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C18H12ClN5 — CID 11508251

IUPAC5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C18H12ClN5/c19-17-16-9-24-18(20-10-22-24)14-8-13(12-4-2-1-3-5-12)6-7-15(14)23(16)11-21-17/h1-8,10-11H,9H2
InChIKeyDXRZFDYGJGBYNQ-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.81
Rot. Bonds1

About 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11508251) has the molecular formula C18H12ClN5 and a molecular weight of 333.78 g/mol. Its IUPAC name is 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11508251
Molecular FormulaC18H12ClN5
Molecular Weight333.78 g/mol
Exact Mass333.08
IUPAC Name5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C18H12ClN5/c19-17-16-9-24-18(20-10-22-24)14-8-13(12-4-2-1-3-5-12)6-7-15(14)23(16)11-21-17/h1-8,10-11H,9H2
InChIKeyDXRZFDYGJGBYNQ-UHFFFAOYSA-N
XLogP3.81
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11508251) is 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Clc1ncn2c1Cn1ncnc1-c1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is DXRZFDYGJGBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5/c19-17-16-9-24-18(20-10-22-24)14-8-13(12-4-2-1-3-5-12)6-7-15(14)23(16)11-21-17/h1-8,10-11H,9H2.
What are the key properties of 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 333.78 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11508251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).