CID 157177993

C103H78B18Cl6F17N11O13 — CID 157177993

IUPAC—
SMILESC.Cc1cc(Cl)ccn1.Cc1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1cc(Oc2ccc(N)c(F)c2)ccn1.Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.N#COc1ccc(Cl)c(C(F)(F)F)c1.Nc1ccc(O)cc1F.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F.O=C(O)c1cc(Cl)ccn1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C22H14ClF4NO4.C22H16ClF4NO2.C20H14ClF4N3O2.C12H11FN2O.C8H3ClF3NO.C6H4ClNO2.C6H6ClN.C6H6FNO.CH4.B7.B6.B5/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31;1-13-8-18(6-7-28-13)30-17-4-3-15(21(24)12-17)11-16(29)9-14-2-5-20(23)19(10-14)22(25,26)27;1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;1-8-6-10(4-5-15-8)16-9-2-3-12(14)11(13)7-9;9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;7-4-1-2-8-5(3-4)6(9)10;1-5-4-6(7)2-3-8-5;7-5-3-4(9)1-2-6(5)8;;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3/h1-6,8,10-11H,7,9H2,(H,30,31);2-8,10,12H,9,11H2,1H3;2-10H,1H3,(H2,27,28,29);2-7H,14H2,1H3;1-3H;1-3H,(H,9,10);2-4H,1H3;1-3,9H,8H2;1H4;;;
InChIKeyXTRICVJJSVAURS-UHFFFAOYSA-N
MW2408.12 g/mol
LogP23.22
Rot. Bonds25

About CID 157177993

CID 157177993 (PubChem CID 157177993) has the molecular formula C103H78B18Cl6F17N11O13 and a molecular weight of 2408.12 g/mol.

Molecular Properties

Compound NameCID 157177993
PubChem CID157177993
Molecular FormulaC103H78B18Cl6F17N11O13
Molecular Weight2408.12 g/mol
Exact Mass2407.53
IUPAC Name—
SMILESC.Cc1cc(Cl)ccn1.Cc1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1cc(Oc2ccc(N)c(F)c2)ccn1.Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.N#COc1ccc(Cl)c(C(F)(F)F)c1.Nc1ccc(O)cc1F.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F.O=C(O)c1cc(Cl)ccn1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B]
InChIInChI=1S/C22H14ClF4NO4.C22H16ClF4NO2.C20H14ClF4N3O2.C12H11FN2O.C8H3ClF3NO.C6H4ClNO2.C6H6ClN.C6H6FNO.CH4.B7.B6.B5/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31;1-13-8-18(6-7-28-13)30-17-4-3-15(21(24)12-17)11-16(29)9-14-2-5-20(23)19(10-14)22(25,26)27;1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;1-8-6-10(4-5-15-8)16-9-2-3-12(14)11(13)7-9;9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;7-4-1-2-8-5(3-4)6(9)10;1-5-4-6(7)2-3-8-5;7-5-3-4(9)1-2-6(5)8;;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3/h1-6,8,10-11H,7,9H2,(H,30,31);2-8,10,12H,9,11H2,1H3;2-10H,1H3,(H2,27,28,29);2-7H,14H2,1H3;1-3H;1-3H,(H,9,10);2-4H,1H3;1-3,9H,8H2;1H4;;;
InChIKeyXTRICVJJSVAURS-UHFFFAOYSA-N
XLogP23.22
TPSA369.42 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002408.12
LogP ≤ 523.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157177993?
The IUPAC name of CID 157177993 (CID 157177993) is not available.
What is the SMILES notation for CID 157177993?
The canonical SMILES for CID 157177993 is C.Cc1cc(Cl)ccn1.Cc1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1cc(Oc2ccc(N)c(F)c2)ccn1.Cc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.N#COc1ccc(Cl)c(C(F)(F)F)c1.Nc1ccc(O)cc1F.O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Oc2ccnc(C(=O)O)c2)cc1F.O=C(O)c1cc(Cl)ccn1.[B]B([B])B([B])[B].[B][B]B([B])B([B])[B].[B][B]B([B])[B].
What is the InChIKey of CID 157177993?
The InChIKey is XTRICVJJSVAURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4NO4.C22H16ClF4NO2.C20H14ClF4N3O2.C12H11FN2O.C8H3ClF3NO.C6H4ClNO2.C6H6ClN.C6H6FNO.CH4.B7.B6.B5/c23-18-4-1-12(8-17(18)22(25,26)27)7-14(29)9-13-2-3-15(10-19(13)24)32-16-5-6-28-20(11-16)21(30)31;1-13-8-18(6-7-28-13)30-17-4-3-15(21(24)12-17)11-16(29)9-14-2-5-20(23)19(10-14)22(25,26)27;1-11-8-14(6-7-26-11)30-13-3-5-18(17(22)10-13)28-19(29)27-12-2-4-16(21)15(9-12)20(23,24)25;1-8-6-10(4-5-15-8)16-9-2-3-12(14)11(13)7-9;9-7-2-1-5(14-4-13)3-6(7)8(10,11)12;7-4-1-2-8-5(3-4)6(9)10;1-5-4-6(7)2-3-8-5;7-5-3-4(9)1-2-6(5)8;;1-5-7(4)6(2)3;1-5(2)6(3)4;1-4-5(2)3/h1-6,8,10-11H,7,9H2,(H,30,31);2-8,10,12H,9,11H2,1H3;2-10H,1H3,(H2,27,28,29);2-7H,14H2,1H3;1-3H;1-3H,(H,9,10);2-4H,1H3;1-3,9H,8H2;1H4;;;.
What are the key properties of CID 157177993?
CID 157177993 has a molecular weight of 2408.12 g/mol, XLogP of 23.22, 25 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157177993 is sourced from PubChem (CID 157177993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).