CID 161437034

C61H59ClF6N16O9S3 — CID 161437034

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C30H25F3N8O4.C18H15N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15-8-25-34-12-19(13-40(25)37-15)17-6-7-21-20(9-17)28(16(2)42)38-39(21)14-27(43)41-22-10-18(22)11-23(41)29(44)36-24-4-3-5-26(35-24)45-30(31,32)33;1-10-5-16-19-7-13(8-23(16)20-10)12-3-4-15-14(6-12)18(11(2)24)21-22(15)9-17(25)26;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h3-9,12-13,18,22-23H,10-11,14H2,1-2H3,(H,35,36,44);3-8H,9H2,1-2H3,(H,25,26);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t18-,22-,23+;;6-,7-,8+;;;;/m1.1..../s1
InChIKeyHKGSBLREACMKAY-BDDNGOMBSA-N
MW1405.89 g/mol
LogP9.36
Rot. Bonds14

About CID 161437034

CID 161437034 (PubChem CID 161437034) has the molecular formula C61H59ClF6N16O9S3 and a molecular weight of 1405.89 g/mol.

Molecular Properties

Compound NameCID 161437034
PubChem CID161437034
Molecular FormulaC61H59ClF6N16O9S3
Molecular Weight1405.89 g/mol
Exact Mass1404.34
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S
InChIInChI=1S/C30H25F3N8O4.C18H15N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15-8-25-34-12-19(13-40(25)37-15)17-6-7-21-20(9-17)28(16(2)42)38-39(21)14-27(43)41-22-10-18(22)11-23(41)29(44)36-24-4-3-5-26(35-24)45-30(31,32)33;1-10-5-16-19-7-13(8-23(16)20-10)12-3-4-15-14(6-12)18(11(2)24)21-22(15)9-17(25)26;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h3-9,12-13,18,22-23H,10-11,14H2,1-2H3,(H,35,36,44);3-8H,9H2,1-2H3,(H,25,26);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t18-,22-,23+;;6-,7-,8+;;;;/m1.1..../s1
InChIKeyHKGSBLREACMKAY-BDDNGOMBSA-N
XLogP9.36
TPSA302.24 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.89
LogP ≤ 59.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 161437034?
The IUPAC name of CID 161437034 (CID 161437034) is not available.
What is the SMILES notation for CID 161437034?
The canonical SMILES for CID 161437034 is C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc4cc(C)nn4c3)cc12.Cl.O=C(Nc1cccc(OC(F)(F)F)n1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.
What is the InChIKey of CID 161437034?
The InChIKey is HKGSBLREACMKAY-BDDNGOMBSA-N. The full InChI is InChI=1S/C30H25F3N8O4.C18H15N5O3.C12H12F3N3O2.CH4.ClH.S2.H2S/c1-15-8-25-34-12-19(13-40(25)37-15)17-6-7-21-20(9-17)28(16(2)42)38-39(21)14-27(43)41-22-10-18(22)11-23(41)29(44)36-24-4-3-5-26(35-24)45-30(31,32)33;1-10-5-16-19-7-13(8-23(16)20-10)12-3-4-15-14(6-12)18(11(2)24)21-22(15)9-17(25)26;13-12(14,15)20-10-3-1-2-9(17-10)18-11(19)8-5-6-4-7(6)16-8;;;1-2;/h3-9,12-13,18,22-23H,10-11,14H2,1-2H3,(H,35,36,44);3-8H,9H2,1-2H3,(H,25,26);1-3,6-8,16H,4-5H2,(H,17,18,19);1H4;1H;;1H2/t18-,22-,23+;;6-,7-,8+;;;;/m1.1..../s1.
What are the key properties of CID 161437034?
CID 161437034 has a molecular weight of 1405.89 g/mol, XLogP of 9.36, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161437034 is sourced from PubChem (CID 161437034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).