2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C28H17ClN4O — CID 16724393

IUPAC2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESClc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1
InChIInChI=1S/C28H17ClN4O/c29-20-13-10-18(11-14-20)23-24-21-9-5-4-6-17(21)12-15-22(24)34-28-25(23)27-31-26(32-33(27)16-30-28)19-7-2-1-3-8-19/h1-16,23H
InChIKeyIXQMOLCFYPHJKU-UHFFFAOYSA-N
MW460.92 g/mol
LogP6.88
Rot. Bonds2

About 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 16724393) has the molecular formula C28H17ClN4O and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
PubChem CID16724393
Molecular FormulaC28H17ClN4O
Molecular Weight460.92 g/mol
Exact Mass460.11
IUPAC Name2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
SMILESClc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1
InChIInChI=1S/C28H17ClN4O/c29-20-13-10-18(11-14-20)23-24-21-9-5-4-6-17(21)12-15-22(24)34-28-25(23)27-31-26(32-33(27)16-30-28)19-7-2-1-3-8-19/h1-16,23H
InChIKeyIXQMOLCFYPHJKU-UHFFFAOYSA-N
XLogP6.88
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The IUPAC name of 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 16724393) is 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.
What is the SMILES notation for 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The canonical SMILES for 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is Clc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
The InChIKey is IXQMOLCFYPHJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN4O/c29-20-13-10-18(11-14-20)23-24-21-9-5-4-6-17(21)12-15-22(24)34-28-25(23)27-31-26(32-33(27)16-30-28)19-7-2-1-3-8-19/h1-16,23H.
What are the key properties of 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?
2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 460.92 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 16724393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).