CID 157198445

C73H206BCl3F3N5NaO6 — CID 157198445

IUPAC—
SMILESCC(=O)OC(C)=O.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+]
InChIInChI=1S/C23H24ClFN2O.C23H22ClFN2O.C23H25ClFNO.C4H6O3.B.Na.64H2.H/c2*24-20-10-7-17(11-21(20)25)14-1-5-16(6-2-14)23(28)22-19(15-3-4-15)9-8-18-12-26-13-27(18)22;1-2-18-10-11-19(15-5-6-15)22(26-18)23(27)16-7-3-14(4-8-16)17-9-12-20(24)21(25)13-17;1-3(5)7-4(2)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16,23,28H,1-6H2;7-16H,1-6H2;9-16H,2-8H2,1H3;1-2H3;;;64*1H;/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;;64*1+1D;
InChIKeyQBJONSYVELQTEO-PVPUWOARSA-N
MW1576.42 g/mol
LogP31.22
Rot. Bonds13

About CID 157198445

CID 157198445 (PubChem CID 157198445) has the molecular formula C73H206BCl3F3N5NaO6 and a molecular weight of 1576.42 g/mol.

Molecular Properties

Compound NameCID 157198445
PubChem CID157198445
Molecular FormulaC73H206BCl3F3N5NaO6
Molecular Weight1576.42 g/mol
Exact Mass1574.30
IUPAC Name—
SMILESCC(=O)OC(C)=O.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+]
InChIInChI=1S/C23H24ClFN2O.C23H22ClFN2O.C23H25ClFNO.C4H6O3.B.Na.64H2.H/c2*24-20-10-7-17(11-21(20)25)14-1-5-16(6-2-14)23(28)22-19(15-3-4-15)9-8-18-12-26-13-27(18)22;1-2-18-10-11-19(15-5-6-15)22(26-18)23(27)16-7-3-14(4-8-16)17-9-12-20(24)21(25)13-17;1-3(5)7-4(2)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16,23,28H,1-6H2;7-16H,1-6H2;9-16H,2-8H2,1H3;1-2H3;;;64*1H;/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;;64*1+1D;
InChIKeyQBJONSYVELQTEO-PVPUWOARSA-N
XLogP31.22
TPSA145.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.42
LogP ≤ 531.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 157198445?
The IUPAC name of CID 157198445 (CID 157198445) is not available.
What is the SMILES notation for CID 157198445?
The canonical SMILES for CID 157198445 is CC(=O)OC(C)=O.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(Cl)c(F)c3)CC2)n1.O=C(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.OC(c1c(C2CC2)ccc2cncn12)C1CCC(c2ccc(Cl)c(F)c2)CC1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[B].[H-].[Na+].
What is the InChIKey of CID 157198445?
The InChIKey is QBJONSYVELQTEO-PVPUWOARSA-N. The full InChI is InChI=1S/C23H24ClFN2O.C23H22ClFN2O.C23H25ClFNO.C4H6O3.B.Na.64H2.H/c2*24-20-10-7-17(11-21(20)25)14-1-5-16(6-2-14)23(28)22-19(15-3-4-15)9-8-18-12-26-13-27(18)22;1-2-18-10-11-19(15-5-6-15)22(26-18)23(27)16-7-3-14(4-8-16)17-9-12-20(24)21(25)13-17;1-3(5)7-4(2)6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16,23,28H,1-6H2;7-16H,1-6H2;9-16H,2-8H2,1H3;1-2H3;;;64*1H;/q;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-1/i;;;;;;64*1+1D;.
What are the key properties of CID 157198445?
CID 157198445 has a molecular weight of 1576.42 g/mol, XLogP of 31.22, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157198445 is sourced from PubChem (CID 157198445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).