CID 160652810

C100H68B15Br3Cl3F15IO35S5-5 — CID 160652810

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3ClF3O7S.C20H15B3F3IO7S/c21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32/h1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);2*1-5,16H,6-9H2,(H,30,31,32)/p-5
InChIKeyCLCBMCFATMDAOV-UHFFFAOYSA-I
MW2910.07 g/mol
LogP12.57
Rot. Bonds45

About CID 160652810

CID 160652810 (PubChem CID 160652810) has the molecular formula C100H68B15Br3Cl3F15IO35S5-5 and a molecular weight of 2910.07 g/mol.

Molecular Properties

Compound NameCID 160652810
PubChem CID160652810
Molecular FormulaC100H68B15Br3Cl3F15IO35S5-5
Molecular Weight2910.07 g/mol
Exact Mass2906.90
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1
InChIInChI=1S/C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3ClF3O7S.C20H15B3F3IO7S/c21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32/h1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);2*1-5,16H,6-9H2,(H,30,31,32)/p-5
InChIKeyCLCBMCFATMDAOV-UHFFFAOYSA-I
XLogP12.57
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds45
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002910.07
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160652810?
The IUPAC name of CID 160652810 (CID 160652810) is not available.
What is the SMILES notation for CID 160652810?
The canonical SMILES for CID 160652810 is [B]Cc1cc(C[B])c(OC(=O)c2c(Br)ccc(Br)c2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(Cl)c(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Br)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(Cl)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc(I)cc2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.
What is the InChIKey of CID 160652810?
The InChIKey is CLCBMCFATMDAOV-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H14B3Br2F3O7S.C20H15B3BrF3O7S.C20H14B3Cl2F3O7S.C20H15B3ClF3O7S.C20H15B3F3IO7S/c21-5-9-3-10(6-22)17(11(4-9)7-23)35-19(30)16-13(25)2-1-12(24)15(16)18(29)34-14(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-5-9-1-10(6-22)17(11(2-9)7-23)35-19(30)13-4-15(25)14(24)3-12(13)18(29)34-16(20(26,27)28)8-36(31,32)33;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(24)5-15(14)19(29)33-16(20(25,26)27)9-35(30,31)32;21-6-10-3-11(7-22)17(12(4-10)8-23)34-18(28)14-2-1-13(27)5-15(14)19(29)33-16(20(24,25)26)9-35(30,31)32/h1-4,14H,5-8H2,(H,31,32,33);1-5,16H,6-9H2,(H,30,31,32);1-4,16H,5-8H2,(H,31,32,33);2*1-5,16H,6-9H2,(H,30,31,32)/p-5.
What are the key properties of CID 160652810?
CID 160652810 has a molecular weight of 2910.07 g/mol, XLogP of 12.57, 45 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160652810 is sourced from PubChem (CID 160652810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).