4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline

C26H21Cl2N5O — CID 4162143

IUPAC4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21Cl2N5O/c1-32(2)19-10-5-15(6-11-19)24-22-23(31-26-29-14-30-33(24)26)20-13-18(28)9-12-21(20)34-25(22)16-3-7-17(27)8-4-16/h3-14,24-25H,1-2H3,(H,29,30,31)
InChIKeyHHRBSXWNMOTCSX-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.21
Rot. Bonds3

About 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline

4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline (PubChem CID 4162143) has the molecular formula C26H21Cl2N5O and a molecular weight of 490.39 g/mol. Its IUPAC name is 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
PubChem CID4162143
Molecular FormulaC26H21Cl2N5O
Molecular Weight490.39 g/mol
Exact Mass489.11
IUPAC Name4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21Cl2N5O/c1-32(2)19-10-5-15(6-11-19)24-22-23(31-26-29-14-30-33(24)26)20-13-18(28)9-12-21(20)34-25(22)16-3-7-17(27)8-4-16/h3-14,24-25H,1-2H3,(H,29,30,31)
InChIKeyHHRBSXWNMOTCSX-UHFFFAOYSA-N
XLogP6.21
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline (CID 4162143) is 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?
The InChIKey is HHRBSXWNMOTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O/c1-32(2)19-10-5-15(6-11-19)24-22-23(31-26-29-14-30-33(24)26)20-13-18(28)9-12-21(20)34-25(22)16-3-7-17(27)8-4-16/h3-14,24-25H,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?
4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline has a molecular weight of 490.39 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline is sourced from PubChem (CID 4162143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).