CID 157298312

C85H98ClF12N4O14Sn — CID 157298312

IUPAC—
SMILESC.C.C.COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.C[Sn](C)C.Cl.O.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.3CH4.3CH3.ClH.H2O.Sn/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;;;;;;;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;3*1H4;3*1H3;1H;1H2;
InChIKeyCKGGJNZKYNSGHD-UHFFFAOYSA-N
MW1781.87 g/mol
LogP20.45
Rot. Bonds19

About CID 157298312

CID 157298312 (PubChem CID 157298312) has the molecular formula C85H98ClF12N4O14Sn and a molecular weight of 1781.87 g/mol.

Molecular Properties

Compound NameCID 157298312
PubChem CID157298312
Molecular FormulaC85H98ClF12N4O14Sn
Molecular Weight1781.87 g/mol
Exact Mass1781.56
IUPAC Name—
SMILESC.C.C.COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.C[Sn](C)C.Cl.O.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.3CH4.3CH3.ClH.H2O.Sn/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;;;;;;;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;3*1H4;3*1H3;1H;1H2;
InChIKeyCKGGJNZKYNSGHD-UHFFFAOYSA-N
XLogP20.45
TPSA261.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.87
LogP ≤ 520.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157298312?
The IUPAC name of CID 157298312 (CID 157298312) is not available.
What is the SMILES notation for CID 157298312?
The canonical SMILES for CID 157298312 is C.C.C.COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.COC(=O)C1CC2(CC(N)C2)C1.C[Sn](C)C.Cl.O.O=C(CC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.O=C(O)c1ccc(F)c2ccn(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of CID 157298312?
The InChIKey is CKGGJNZKYNSGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4.C26H23F4NO4.C17H11F4NO3.C9H15NO2.3CH4.3CH3.ClH.H2O.Sn/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31;27-21-6-5-20(22(32)9-16-10-25(11-16)12-17(13-25)24(33)34)23-19(21)7-8-31(23)14-15-1-3-18(4-2-15)35-26(28,29)30;18-14-6-5-13(16(23)24)15-12(14)7-8-22(15)9-10-1-3-11(4-2-10)25-17(19,20)21;1-12-8(11)6-2-9(3-6)4-7(10)5-9;;;;;;;;;/h2-9,17-18H,10-15H2,1H3;1-8,16-17H,9-14H2,(H,33,34);1-8H,9H2,(H,23,24);6-7H,2-5,10H2,1H3;3*1H4;3*1H3;1H;1H2;.
What are the key properties of CID 157298312?
CID 157298312 has a molecular weight of 1781.87 g/mol, XLogP of 20.45, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157298312 is sourced from PubChem (CID 157298312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).