6-(2-chlorophenyl)-2-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 3282458

IUPAC6-(2-chlorophenyl)-2-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
SMILESClc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3c1ccccc1
InChIInChI=1S/C28H17ClN4O/c29-21-13-7-6-12-20(21)26-31-27-25-23(18-9-2-1-3-10-18)24-19-11-5-4-8-17(19)14-15-22(24)34-28(25)30-16-33(27)32-26/h1-16,23H
InChIKeyTWDRXHHWZQNOQO-UHFFFAOYSA-N
MW460.92 g/mol
LogP6.88
Rot. Bonds2

About 6-(2-chlorophenyl)-2-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

6-(2-chlorophenyl)-2-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 3282458) has the molecular formula C28H17ClN4O and a molecular weight of 460.92 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-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 Name6-(2-chlorophenyl)-2-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 CID3282458
Molecular FormulaC28H17ClN4O
Molecular Weight460.92 g/mol
Exact Mass460.11
IUPAC Name6-(2-chlorophenyl)-2-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
SMILESClc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3c1ccccc1
InChIInChI=1S/C28H17ClN4O/c29-21-13-7-6-12-20(21)26-31-27-25-23(18-9-2-1-3-10-18)24-19-11-5-4-8-17(19)14-15-22(24)34-28(25)30-16-33(27)32-26/h1-16,23H
InChIKeyTWDRXHHWZQNOQO-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 6-(2-chlorophenyl)-2-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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-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 6-(2-chlorophenyl)-2-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 3282458) is 6-(2-chlorophenyl)-2-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 6-(2-chlorophenyl)-2-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 6-(2-chlorophenyl)-2-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 Clc1ccccc1-c1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1C3c1ccccc1.
What is the InChIKey of 6-(2-chlorophenyl)-2-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 TWDRXHHWZQNOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN4O/c29-21-13-7-6-12-20(21)26-31-27-25-23(18-9-2-1-3-10-18)24-19-11-5-4-8-17(19)14-15-22(24)34-28(25)30-16-33(27)32-26/h1-16,23H.
What are the key properties of 6-(2-chlorophenyl)-2-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?
6-(2-chlorophenyl)-2-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 6-(2-chlorophenyl)-2-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 3282458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).