bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)

C70H72Cl4N8O2 — CID 139199001

IUPACbis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21
InChIInChI=1S/2C17H18N2.2C15H12Cl2N2.2C3H6O/c2*1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;2*16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19;2*1-3(2)4/h2*3-8H,9-11H2,1-2H3;2*1-6H,7-9H2;2*1-2H3
InChIKeyDQNYSMCJDXYVGW-UHFFFAOYSA-N
MW1199.21 g/mol
LogP16.98
Rot. Bonds

About bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)

bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) (PubChem CID 139199001) has the molecular formula C70H72Cl4N8O2 and a molecular weight of 1199.21 g/mol. Its IUPAC name is bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one).

Molecular Properties

Compound Namebis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)
PubChem CID139199001
Molecular FormulaC70H72Cl4N8O2
Molecular Weight1199.21 g/mol
Exact Mass1196.45
IUPAC Namebis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)
SMILESCC(C)=O.CC(C)=O.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21
InChIInChI=1S/2C17H18N2.2C15H12Cl2N2.2C3H6O/c2*1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;2*16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19;2*1-3(2)4/h2*3-8H,9-11H2,1-2H3;2*1-6H,7-9H2;2*1-2H3
InChIKeyDQNYSMCJDXYVGW-UHFFFAOYSA-N
XLogP16.98
TPSA60.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.21
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)?
The IUPAC name of bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) (CID 139199001) is bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one).
What is the SMILES notation for bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)?
The canonical SMILES for bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) is CC(C)=O.CC(C)=O.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21.Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21.
What is the InChIKey of bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)?
The InChIKey is DQNYSMCJDXYVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2.2C15H12Cl2N2.2C3H6O/c2*1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;2*16-12-1-3-14-10(5-12)7-19-9-18(14)8-11-6-13(17)2-4-15(11)19;2*1-3(2)4/h2*3-8H,9-11H2,1-2H3;2*1-6H,7-9H2;2*1-2H3.
What are the key properties of bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one)?
bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) has a molecular weight of 1199.21 g/mol, XLogP of 16.98, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,13-dichloro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene);bis(propan-2-one) is sourced from PubChem (CID 139199001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).