dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate

C27H22Cl2N6O4 — CID 57402457

IUPACdimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C(=O)OC)N3c3c(C)cccc3N12
InChIInChI=1S/C27H22Cl2N6O4/c1-15-5-4-6-20-21(15)33-23(27(37)39-3)31-35(19-13-9-17(29)10-14-19)25(33)24-32(20)22(26(36)38-2)30-34(24)18-11-7-16(28)8-12-18/h4-14,24-25H,1-3H3
InChIKeyHXLOBGOKFLYSBC-UHFFFAOYSA-N
MW565.42 g/mol
LogP4.59
Rot. Bonds4

About dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate

dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate (PubChem CID 57402457) has the molecular formula C27H22Cl2N6O4 and a molecular weight of 565.42 g/mol. Its IUPAC name is dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate
PubChem CID57402457
Molecular FormulaC27H22Cl2N6O4
Molecular Weight565.42 g/mol
Exact Mass564.11
IUPAC Namedimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C(=O)OC)N3c3c(C)cccc3N12
InChIInChI=1S/C27H22Cl2N6O4/c1-15-5-4-6-20-21(15)33-23(27(37)39-3)31-35(19-13-9-17(29)10-14-19)25(33)24-32(20)22(26(36)38-2)30-34(24)18-11-7-16(28)8-12-18/h4-14,24-25H,1-3H3
InChIKeyHXLOBGOKFLYSBC-UHFFFAOYSA-N
XLogP4.59
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate?
The IUPAC name of dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate (CID 57402457) is dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate?
The canonical SMILES for dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2)C2C3N(c4ccc(Cl)cc4)N=C(C(=O)OC)N3c3c(C)cccc3N12.
What is the InChIKey of dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate?
The InChIKey is HXLOBGOKFLYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O4/c1-15-5-4-6-20-21(15)33-23(27(37)39-3)31-35(19-13-9-17(29)10-14-19)25(33)24-32(20)22(26(36)38-2)30-34(24)18-11-7-16(28)8-12-18/h4-14,24-25H,1-3H3.
What are the key properties of dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate?
dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate has a molecular weight of 565.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-bis(4-chlorophenyl)-13-methyl-2,4,5,8,9,11-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,9,12,14-pentaene-3,10-dicarboxylate is sourced from PubChem (CID 57402457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).