7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene

C22H12ClN5 — CID 10571921

IUPAC7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene
SMILESClc1ccc2nc3n4c(nnc-3c2c1)c(-c1ccccc1)cc1cccnc14
InChIInChI=1S/C22H12ClN5/c23-15-8-9-18-17(12-15)19-22(25-18)28-20-14(7-4-10-24-20)11-16(21(28)27-26-19)13-5-2-1-3-6-13/h1-12H
InChIKeyMBFPVSVDVRDOBM-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.25
Rot. Bonds1

About 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene

7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene (PubChem CID 10571921) has the molecular formula C22H12ClN5 and a molecular weight of 381.83 g/mol. Its IUPAC name is 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene.

Molecular Properties

Compound Name7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene
PubChem CID10571921
Molecular FormulaC22H12ClN5
Molecular Weight381.83 g/mol
Exact Mass381.08
IUPAC Name7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene
SMILESClc1ccc2nc3n4c(nnc-3c2c1)c(-c1ccccc1)cc1cccnc14
InChIInChI=1S/C22H12ClN5/c23-15-8-9-18-17(12-15)19-22(25-18)28-20-14(7-4-10-24-20)11-16(21(28)27-26-19)13-5-2-1-3-6-13/h1-12H
InChIKeyMBFPVSVDVRDOBM-UHFFFAOYSA-N
XLogP5.25
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene?
The IUPAC name of 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene (CID 10571921) is 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene.
What is the SMILES notation for 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene?
The canonical SMILES for 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene is Clc1ccc2nc3n4c(nnc-3c2c1)c(-c1ccccc1)cc1cccnc14.
What is the InChIKey of 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene?
The InChIKey is MBFPVSVDVRDOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5/c23-15-8-9-18-17(12-15)19-22(25-18)28-20-14(7-4-10-24-20)11-16(21(28)27-26-19)13-5-2-1-3-6-13/h1-12H.
What are the key properties of 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene?
7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene has a molecular weight of 381.83 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-14-phenyl-1,3,11,12,20-pentazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2,4(9),5,7,10,12,14,16(21),17,19-decaene is sourced from PubChem (CID 10571921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).