5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate

C42H18Cl6N4O8S2 — CID 167154321

IUPAC5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
SMILESCOC(=O)c1cnc2c3c(-c4nccs4)cc(C(=O)Oc4c(Cl)cc(Cl)cc4Cl)c4c(C(=O)OC)cnc(c5c(-c6nccs6)cc(C(=O)Oc6c(Cl)cc(Cl)cc6Cl)c1c25)c43
InChIInChI=1S/C42H18Cl6N4O8S2/c1-57-39(53)21-13-51-33-30-18(38-50-4-6-62-38)12-20(42(56)60-36-25(47)9-16(44)10-26(36)48)28-22(40(54)58-2)14-52-34(32(28)30)29-17(37-49-3-5-61-37)11-19(27(21)31(29)33)41(55)59-35-23(45)7-15(43)8-24(35)46/h3-14H,1-2H3
InChIKeyXTFIQVJWWSTBRC-UHFFFAOYSA-N
MW983.48 g/mol
LogP12.71
Rot. Bonds8

About 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate

5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate (PubChem CID 167154321) has the molecular formula C42H18Cl6N4O8S2 and a molecular weight of 983.48 g/mol. Its IUPAC name is 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate.

Molecular Properties

Compound Name5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
PubChem CID167154321
Molecular FormulaC42H18Cl6N4O8S2
Molecular Weight983.48 g/mol
Exact Mass979.87
IUPAC Name5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate
SMILESCOC(=O)c1cnc2c3c(-c4nccs4)cc(C(=O)Oc4c(Cl)cc(Cl)cc4Cl)c4c(C(=O)OC)cnc(c5c(-c6nccs6)cc(C(=O)Oc6c(Cl)cc(Cl)cc6Cl)c1c25)c43
InChIInChI=1S/C42H18Cl6N4O8S2/c1-57-39(53)21-13-51-33-30-18(38-50-4-6-62-38)12-20(42(56)60-36-25(47)9-16(44)10-26(36)48)28-22(40(54)58-2)14-52-34(32(28)30)29-17(37-49-3-5-61-37)11-19(27(21)31(29)33)41(55)59-35-23(45)7-15(43)8-24(35)46/h3-14H,1-2H3
InChIKeyXTFIQVJWWSTBRC-UHFFFAOYSA-N
XLogP12.71
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.48
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate with MolForge

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Related Compounds

5-O-methyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 14-methyl-9-prop-1-ynyl-18-[2-tri(propan-2-yl)silylethynyl]-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,16-tricarboxylate
CID 164954221
methyl 4,6-dichloro-8-methylquinoline-3-carboxylate
CID 102614436
methyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate
CID 102614449
3-methoxycarbonyl-2-(1,3-thiazol-2-yl)benzoic acid
CID 174307635
methyl 5-amino-2-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133087054
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 4,5,8-trichloroquinoline-3-carboxylate
CID 102614359
methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
CID 90383280
bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
CID 156874353
methyl 4,7,8-trichloroquinoline-3-carboxylate
CID 102614405
methyl 4,8-dichloro-5-fluoroquinoline-3-carboxylate
CID 107528768

Frequently Asked Questions

What is the IUPAC name of 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The IUPAC name of 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate (CID 167154321) is 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate.
What is the SMILES notation for 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The canonical SMILES for 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate is COC(=O)c1cnc2c3c(-c4nccs4)cc(C(=O)Oc4c(Cl)cc(Cl)cc4Cl)c4c(C(=O)OC)cnc(c5c(-c6nccs6)cc(C(=O)Oc6c(Cl)cc(Cl)cc6Cl)c1c25)c43.
What is the InChIKey of 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
The InChIKey is XTFIQVJWWSTBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18Cl6N4O8S2/c1-57-39(53)21-13-51-33-30-18(38-50-4-6-62-38)12-20(42(56)60-36-25(47)9-16(44)10-26(36)48)28-22(40(54)58-2)14-52-34(32(28)30)29-17(37-49-3-5-61-37)11-19(27(21)31(29)33)41(55)59-35-23(45)7-15(43)8-24(35)46/h3-14H,1-2H3.
What are the key properties of 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate?
5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate has a molecular weight of 983.48 g/mol, XLogP of 12.71, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O,14-O-dimethyl 7-O,16-O-bis(2,4,6-trichlorophenyl) 9,18-bis(1,3-thiazol-2-yl)-3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-5,7,14,16-tetracarboxylate is sourced from PubChem (CID 167154321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).