5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C38H24Cl6N8 — CID 142762196

IUPAC5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESClCc1cccc2c1-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(CCl)c(CCl)c(CCl)c(CCl)c41)-c1ccccc1-3)n2CCl
InChIInChI=1S/C38H24Cl6N8/c39-12-18-6-5-11-23-28(18)34-47-33(23)51-38-22-10-4-3-9-21(22)37(52(38)17-44)50-32-20-8-2-1-7-19(20)31(45-32)46-35-29-26(15-42)24(13-40)25(14-41)27(16-43)30(29)36(48-34)49-35/h1-11H,12-17H2,(H,45,46,47,48,49,50,51)
InChIKeyXXVWQSMDFIELDT-UHFFFAOYSA-N
MW805.38 g/mol
LogP11.23
Rot. Bonds6

About 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 142762196) has the molecular formula C38H24Cl6N8 and a molecular weight of 805.38 g/mol. Its IUPAC name is 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID142762196
Molecular FormulaC38H24Cl6N8
Molecular Weight805.38 g/mol
Exact Mass802.03
IUPAC Name5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESClCc1cccc2c1-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(CCl)c(CCl)c(CCl)c(CCl)c41)-c1ccccc1-3)n2CCl
InChIInChI=1S/C38H24Cl6N8/c39-12-18-6-5-11-23-28(18)34-47-33(23)51-38-22-10-4-3-9-21(22)37(52(38)17-44)50-32-20-8-2-1-7-19(20)31(45-32)46-35-29-26(15-42)24(13-40)25(14-41)27(16-43)30(29)36(48-34)49-35/h1-11H,12-17H2,(H,45,46,47,48,49,50,51)
InChIKeyXXVWQSMDFIELDT-UHFFFAOYSA-N
XLogP11.23
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.38
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 142762196) is 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is ClCc1cccc2c1-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(CCl)c(CCl)c(CCl)c(CCl)c41)-c1ccccc1-3)n2CCl.
What is the InChIKey of 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is XXVWQSMDFIELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24Cl6N8/c39-12-18-6-5-11-23-28(18)34-47-33(23)51-38-22-10-4-3-9-21(22)37(52(38)17-44)50-32-20-8-2-1-7-19(20)31(45-32)46-35-29-26(15-42)24(13-40)25(14-41)27(16-43)30(29)36(48-34)49-35/h1-11H,12-17H2,(H,45,46,47,48,49,50,51).
What are the key properties of 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 805.38 g/mol, XLogP of 11.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,14,38-hexakis(chloromethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 142762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).