19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

C28H15ClN2O — CID 139337303

IUPAC19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESClc1ccc(-c2ccc3oc4nc5c6ccccc6c6ccccc6c5nc4c3c2)cc1
InChIInChI=1S/C28H15ClN2O/c29-18-12-9-16(10-13-18)17-11-14-24-23(15-17)27-28(32-24)31-26-22-8-4-2-6-20(22)19-5-1-3-7-21(19)25(26)30-27/h1-15H
InChIKeyOCUMFOTZFHKQQX-UHFFFAOYSA-N
MW430.89 g/mol
LogP8.16
Rot. Bonds1

About 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene

19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (PubChem CID 139337303) has the molecular formula C28H15ClN2O and a molecular weight of 430.89 g/mol. Its IUPAC name is 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
PubChem CID139337303
Molecular FormulaC28H15ClN2O
Molecular Weight430.89 g/mol
Exact Mass430.09
IUPAC Name19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
SMILESClc1ccc(-c2ccc3oc4nc5c6ccccc6c6ccccc6c5nc4c3c2)cc1
InChIInChI=1S/C28H15ClN2O/c29-18-12-9-16(10-13-18)17-11-14-24-23(15-17)27-28(32-24)31-26-22-8-4-2-6-20(22)19-5-1-3-7-21(19)25(26)30-27/h1-15H
InChIKeyOCUMFOTZFHKQQX-UHFFFAOYSA-N
XLogP8.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene with MolForge

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Related Compounds

19-chloro-5,10-dimethyl-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,8(13),9,11,15,17(22),18,20,24-dodecaene
CID 139337304
19-[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337609
19-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337205
2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273510
2-chloro-3-dibenzofuran-2-yl-[1]benzofuro[2,3-b]pyrazine
CID 137433440
2-(3-phenanthren-9-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273405
2-[8-(4-chlorophenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142427415
4-[4-[4-([1]benzofuro[3,2-b]quinoxalin-2-yl)phenyl]phenyl]benzonitrile;deuterium monohydride
CID 163589433
10-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273471
2,9-bis(3-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273485
7-chloro-2-phenyldibenzofuran
CID 146877075
2-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273458

Frequently Asked Questions

What is the IUPAC name of 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The IUPAC name of 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene (CID 139337303) is 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene.
What is the SMILES notation for 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The canonical SMILES for 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is Clc1ccc(-c2ccc3oc4nc5c6ccccc6c6ccccc6c5nc4c3c2)cc1.
What is the InChIKey of 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
The InChIKey is OCUMFOTZFHKQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClN2O/c29-18-12-9-16(10-13-18)17-11-14-24-23(15-17)27-28(32-24)31-26-22-8-4-2-6-20(22)19-5-1-3-7-21(19)25(26)30-27/h1-15H.
What are the key properties of 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene?
19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene has a molecular weight of 430.89 g/mol, XLogP of 8.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-chlorophenyl)-23-oxa-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene is sourced from PubChem (CID 139337303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).