4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H15Cl3N4O — CID 3121641

IUPAC4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESClc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccccc2)n2ncnc2N3)c(Cl)c1
InChIInChI=1S/C24H15Cl3N4O/c25-14-7-9-19-17(10-14)21-20(23(32-19)16-8-6-15(26)11-18(16)27)22(13-4-2-1-3-5-13)31-24(30-21)28-12-29-31/h1-12,22-23H,(H,28,29,30)
InChIKeyOMDOPFWCNBJSMI-UHFFFAOYSA-N
MW481.77 g/mol
LogP6.80
Rot. Bonds2

About 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3121641) has the molecular formula C24H15Cl3N4O and a molecular weight of 481.77 g/mol. Its IUPAC name is 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3121641
Molecular FormulaC24H15Cl3N4O
Molecular Weight481.77 g/mol
Exact Mass480.03
IUPAC Name4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESClc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccccc2)n2ncnc2N3)c(Cl)c1
InChIInChI=1S/C24H15Cl3N4O/c25-14-7-9-19-17(10-14)21-20(23(32-19)16-8-6-15(26)11-18(16)27)22(13-4-2-1-3-5-13)31-24(30-21)28-12-29-31/h1-12,22-23H,(H,28,29,30)
InChIKeyOMDOPFWCNBJSMI-UHFFFAOYSA-N
XLogP6.80
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9S,11R)-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136905672
(9S,11S)-9-(2,4-dichlorophenyl)-4-fluoro-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136909051
11-(4-chlorophenyl)-9-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4294596
(9R,11S)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742642
(9R,11R)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742640
(9R,11S)-9,11-bis(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136904942
(9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674263
(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748708
(9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 137077668
9-(4-bromophenyl)-4-chloro-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4256575
9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3864702
(9R,11S)-9-(4-chlorophenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667916

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3121641) is 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Clc1ccc(C2Oc3ccc(Cl)cc3C3=C2C(c2ccccc2)n2ncnc2N3)c(Cl)c1.
What is the InChIKey of 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is OMDOPFWCNBJSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3N4O/c25-14-7-9-19-17(10-14)21-20(23(32-19)16-8-6-15(26)11-18(16)27)22(13-4-2-1-3-5-13)31-24(30-21)28-12-29-31/h1-12,22-23H,(H,28,29,30).
What are the key properties of 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 481.77 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-(2,4-dichlorophenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3121641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).