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

C49H38Cl6N2O6Si — CID 164954221

IUPAC5-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
SMILESCC#Cc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2c(C(=O)OC)cnc3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)c5c(C)cnc(c1c23)c54
InChIInChI=1S/C49H38Cl6N2O6Si/c1-10-11-26-14-31(49(60)63-46-35(54)18-29(51)19-36(46)55)40-32(47(58)61-9)21-57-44-39-27(12-13-64(22(2)3,23(4)5)24(6)7)15-30(48(59)62-45-33(52)16-28(50)17-34(45)53)37-25(8)20-56-43(41(37)39)38(26)42(40)44/h14-24H,1-9H3
InChIKeyJXEBVQGDMKMYLD-UHFFFAOYSA-N
MW991.65 g/mol
LogP14.92
Rot. Bonds8

About 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

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 (PubChem CID 164954221) has the molecular formula C49H38Cl6N2O6Si and a molecular weight of 991.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164954221
Molecular FormulaC49H38Cl6N2O6Si
Molecular Weight991.65 g/mol
Exact Mass988.06
IUPAC Name5-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
SMILESCC#Cc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2c(C(=O)OC)cnc3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)c5c(C)cnc(c1c23)c54
InChIInChI=1S/C49H38Cl6N2O6Si/c1-10-11-26-14-31(49(60)63-46-35(54)18-29(51)19-36(46)55)40-32(47(58)61-9)21-57-44-39-27(12-13-64(22(2)3,23(4)5)24(6)7)15-30(48(59)62-45-33(52)16-28(50)17-34(45)53)37-25(8)20-56-43(41(37)39)38(26)42(40)44/h14-24H,1-9H3
InChIKeyJXEBVQGDMKMYLD-UHFFFAOYSA-N
XLogP14.92
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.65
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
bis(2,4,6-trichlorophenyl) 5-methylpyridine-2,4-dicarboxylate
CID 156874353
methyl 4,6-dichloro-8-methylquinoline-3-carboxylate
CID 102614436
methyl 4,6-dichloro-5,8-dimethoxyquinoline-3-carboxylate
CID 102614449
methyl 4,7,8-trichloroquinoline-3-carboxylate
CID 102614405
5-O,14-O-dimethyl 7-O,16-O-diphenyl 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 167154319
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
methyl 4,8-dichloroquinoline-3-carboxylate
CID 112703942
methyl 6,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574672
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 4,5,8-trichloroquinoline-3-carboxylate
CID 102614359
(2,4,6-trichlorophenyl) 3-methyl-1,2-oxazole-5-carboxylate
CID 55386516

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#Cc1cc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)c2c(C(=O)OC)cnc3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)c5c(C)cnc(c1c23)c54.
What is the InChIKey of 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?
The InChIKey is JXEBVQGDMKMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38Cl6N2O6Si/c1-10-11-26-14-31(49(60)63-46-35(54)18-29(51)19-36(46)55)40-32(47(58)61-9)21-57-44-39-27(12-13-64(22(2)3,23(4)5)24(6)7)15-30(48(59)62-45-33(52)16-28(50)17-34(45)53)37-25(8)20-56-43(41(37)39)38(26)42(40)44/h14-24H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 991.65 g/mol, XLogP of 14.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).