CID 158466136

C86H74Cl2F13IN14O9 — CID 158466136

IUPAC—
SMILESCOC(=O)c1ccc(C2(C(=O)O)CCC2)cc1.COC(=O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.FI.Nc1cc(C(F)(F)F)cnc1N.Nc1cccc(Cl)c1.O=C(Nc1cccc(Cl)c1)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.O=C(O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1
InChIInChI=1S/C24H18ClF3N4O.C19H16F3N3O2.C18H14F3N3O2.C13H14O4.C6H6ClN.C6H6F3N3.FI/c25-17-3-1-4-18(12-17)30-21(33)14-5-7-15(8-6-14)23(9-2-10-23)22-31-19-11-16(24(26,27)28)13-29-20(19)32-22;1-27-16(26)11-3-5-12(6-4-11)18(7-2-8-18)17-24-14-9-13(19(20,21)22)10-23-15(14)25-17;19-18(20,21)12-8-13-14(22-9-12)24-16(23-13)17(6-1-7-17)11-4-2-10(3-5-11)15(25)26;1-17-11(14)9-3-5-10(6-4-9)13(12(15)16)7-2-8-13;7-5-2-1-3-6(8)4-5;7-6(8,9)3-1-4(10)5(11)12-2-3;1-2/h1,3-8,11-13H,2,9-10H2,(H,30,33)(H,29,31,32);3-6,9-10H,2,7-8H2,1H3,(H,23,24,25);2-5,8-9H,1,6-7H2,(H,25,26)(H,22,23,24);3-6H,2,7-8H2,1H3,(H,15,16);1-4H,8H2;1-2H,10H2,(H2,11,12);
InChIKeyHFTRWPNEBRMKRD-UHFFFAOYSA-N
MW1892.41 g/mol
LogP21.20
Rot. Bonds13

About CID 158466136

CID 158466136 (PubChem CID 158466136) has the molecular formula C86H74Cl2F13IN14O9 and a molecular weight of 1892.41 g/mol.

Molecular Properties

Compound NameCID 158466136
PubChem CID158466136
Molecular FormulaC86H74Cl2F13IN14O9
Molecular Weight1892.41 g/mol
Exact Mass1890.40
IUPAC Name—
SMILESCOC(=O)c1ccc(C2(C(=O)O)CCC2)cc1.COC(=O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.FI.Nc1cc(C(F)(F)F)cnc1N.Nc1cccc(Cl)c1.O=C(Nc1cccc(Cl)c1)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.O=C(O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1
InChIInChI=1S/C24H18ClF3N4O.C19H16F3N3O2.C18H14F3N3O2.C13H14O4.C6H6ClN.C6H6F3N3.FI/c25-17-3-1-4-18(12-17)30-21(33)14-5-7-15(8-6-14)23(9-2-10-23)22-31-19-11-16(24(26,27)28)13-29-20(19)32-22;1-27-16(26)11-3-5-12(6-4-11)18(7-2-8-18)17-24-14-9-13(19(20,21)22)10-23-15(14)25-17;19-18(20,21)12-8-13-14(22-9-12)24-16(23-13)17(6-1-7-17)11-4-2-10(3-5-11)15(25)26;1-17-11(14)9-3-5-10(6-4-9)13(12(15)16)7-2-8-13;7-5-2-1-3-6(8)4-5;7-6(8,9)3-1-4(10)5(11)12-2-3;1-2/h1,3-8,11-13H,2,9-10H2,(H,30,33)(H,29,31,32);3-6,9-10H,2,7-8H2,1H3,(H,23,24,25);2-5,8-9H,1,6-7H2,(H,25,26)(H,22,23,24);3-6H,2,7-8H2,1H3,(H,15,16);1-4H,8H2;1-2H,10H2,(H2,11,12);
InChIKeyHFTRWPNEBRMKRD-UHFFFAOYSA-N
XLogP21.20
TPSA371.96 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.41
LogP ≤ 521.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158466136?
The IUPAC name of CID 158466136 (CID 158466136) is not available.
What is the SMILES notation for CID 158466136?
The canonical SMILES for CID 158466136 is COC(=O)c1ccc(C2(C(=O)O)CCC2)cc1.COC(=O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.FI.Nc1cc(C(F)(F)F)cnc1N.Nc1cccc(Cl)c1.O=C(Nc1cccc(Cl)c1)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.O=C(O)c1ccc(C2(c3nc4ncc(C(F)(F)F)cc4[nH]3)CCC2)cc1.
What is the InChIKey of CID 158466136?
The InChIKey is HFTRWPNEBRMKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O.C19H16F3N3O2.C18H14F3N3O2.C13H14O4.C6H6ClN.C6H6F3N3.FI/c25-17-3-1-4-18(12-17)30-21(33)14-5-7-15(8-6-14)23(9-2-10-23)22-31-19-11-16(24(26,27)28)13-29-20(19)32-22;1-27-16(26)11-3-5-12(6-4-11)18(7-2-8-18)17-24-14-9-13(19(20,21)22)10-23-15(14)25-17;19-18(20,21)12-8-13-14(22-9-12)24-16(23-13)17(6-1-7-17)11-4-2-10(3-5-11)15(25)26;1-17-11(14)9-3-5-10(6-4-9)13(12(15)16)7-2-8-13;7-5-2-1-3-6(8)4-5;7-6(8,9)3-1-4(10)5(11)12-2-3;1-2/h1,3-8,11-13H,2,9-10H2,(H,30,33)(H,29,31,32);3-6,9-10H,2,7-8H2,1H3,(H,23,24,25);2-5,8-9H,1,6-7H2,(H,25,26)(H,22,23,24);3-6H,2,7-8H2,1H3,(H,15,16);1-4H,8H2;1-2H,10H2,(H2,11,12);.
What are the key properties of CID 158466136?
CID 158466136 has a molecular weight of 1892.41 g/mol, XLogP of 21.20, 13 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158466136 is sourced from PubChem (CID 158466136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).