CID 157371381

C170H196B3Br2Cl4F11IN21O26P — CID 157371381

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(N)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc4nccc(-c5ccc(NC6CCOCC6)c(C#N)c5)c4o3)c(F)c2)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(F)C1.CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2F)ccc1Br.Cl.Cl.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NC5CCNCC5F)cc4F)oc23)ccc1NC1CCOCC1.O=C(NC1CCCCC1F)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C36H37F2N5O5.C31H29F2N5O3.C23H33BF2N2O5.C20H17ClF2N2O2.C18H25BN2O3.C18H24BrFN2O3.C10H19FN2O2.C7H4BrFO2.C7H3ClINO.BH3P.2ClH/c1-36(2,3)48-35(45)43-13-9-30(28(38)20-43)42-34(44)22-4-6-26(27(37)17-22)32-18-31-33(47-32)25(8-12-40-31)21-5-7-29(23(16-21)19-39)41-24-10-14-46-15-11-24;32-24-14-19(31(39)38-27-6-9-35-17-25(27)33)1-3-23(24)29-15-28-30(41-29)22(5-10-36-28)18-2-4-26(20(13-18)16-34)37-21-7-11-40-12-8-21;1-21(2,3)31-20(30)28-11-10-18(17(26)13-28)27-19(29)14-8-9-15(16(25)12-14)24-32-22(4,5)23(6,7)33-24;21-13-7-8-24-17-10-18(27-19(13)17)12-6-5-11(9-15(12)23)20(26)25-16-4-2-1-3-14(16)22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-11-9-12(5-6-13(11)19)16(23)21-15-7-8-22(10-14(15)20)17(24)25-18(2,3)4;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-2;;/h4-8,12,16-18,24,28,30,41H,9-11,13-15,20H2,1-3H3,(H,42,44);1-5,10,13-15,21,25,27,35,37H,6-9,11-12,17H2,(H,38,39);8-9,12,17-18H,10-11,13H2,1-7H3,(H,27,29);5-10,14,16H,1-4H2,(H,25,26);5-6,11,15,21H,7-10H2,1-4H3;5-6,9,14-15H,7-8,10H2,1-4H3,(H,21,23);7-8H,4-6,12H2,1-3H3;1-3H,(H,10,11);1-3H;1H,2H2;2*1H/i;;;;;;;;;1D;;
InChIKeyURUNJVDXHHREKT-RBDUOZFWSA-N
MW3651.48 g/mol
LogP34.00
Rot. Bonds24

About CID 157371381

CID 157371381 (PubChem CID 157371381) has the molecular formula C170H196B3Br2Cl4F11IN21O26P and a molecular weight of 3651.48 g/mol.

Molecular Properties

Compound NameCID 157371381
PubChem CID157371381
Molecular FormulaC170H196B3Br2Cl4F11IN21O26P
Molecular Weight3651.48 g/mol
Exact Mass3646.07
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(N)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc4nccc(-c5ccc(NC6CCOCC6)c(C#N)c5)c4o3)c(F)c2)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(F)C1.CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2F)ccc1Br.Cl.Cl.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NC5CCNCC5F)cc4F)oc23)ccc1NC1CCOCC1.O=C(NC1CCCCC1F)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P
InChIInChI=1S/C36H37F2N5O5.C31H29F2N5O3.C23H33BF2N2O5.C20H17ClF2N2O2.C18H25BN2O3.C18H24BrFN2O3.C10H19FN2O2.C7H4BrFO2.C7H3ClINO.BH3P.2ClH/c1-36(2,3)48-35(45)43-13-9-30(28(38)20-43)42-34(44)22-4-6-26(27(37)17-22)32-18-31-33(47-32)25(8-12-40-31)21-5-7-29(23(16-21)19-39)41-24-10-14-46-15-11-24;32-24-14-19(31(39)38-27-6-9-35-17-25(27)33)1-3-23(24)29-15-28-30(41-29)22(5-10-36-28)18-2-4-26(20(13-18)16-34)37-21-7-11-40-12-8-21;1-21(2,3)31-20(30)28-11-10-18(17(26)13-28)27-19(29)14-8-9-15(16(25)12-14)24-32-22(4,5)23(6,7)33-24;21-13-7-8-24-17-10-18(27-19(13)17)12-6-5-11(9-15(12)23)20(26)25-16-4-2-1-3-14(16)22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-11-9-12(5-6-13(11)19)16(23)21-15-7-8-22(10-14(15)20)17(24)25-18(2,3)4;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-2;;/h4-8,12,16-18,24,28,30,41H,9-11,13-15,20H2,1-3H3,(H,42,44);1-5,10,13-15,21,25,27,35,37H,6-9,11-12,17H2,(H,38,39);8-9,12,17-18H,10-11,13H2,1-7H3,(H,27,29);5-10,14,16H,1-4H2,(H,25,26);5-6,11,15,21H,7-10H2,1-4H3;5-6,9,14-15H,7-8,10H2,1-4H3,(H,21,23);7-8H,4-6,12H2,1-3H3;1-3H,(H,10,11);1-3H;1H,2H2;2*1H/i;;;;;;;;;1D;;
InChIKeyURUNJVDXHHREKT-RBDUOZFWSA-N
XLogP34.00
TPSA615.20 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003651.48
LogP ≤ 534.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157371381?
The IUPAC name of CID 157371381 (CID 157371381) is not available.
What is the SMILES notation for CID 157371381?
The canonical SMILES for CID 157371381 is CC(C)(C)OC(=O)N1CCC(N)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-c3cc4nccc(-c5ccc(NC6CCOCC6)c(C#N)c5)c4o3)c(F)c2)C(F)C1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C(F)C1.CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2F)ccc1Br.Cl.Cl.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3cc(-c4ccc(C(=O)NC5CCNCC5F)cc4F)oc23)ccc1NC1CCOCC1.O=C(NC1CCCCC1F)c1ccc(-c2cc3nccc(Cl)c3o2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1.[2H][B]P.
What is the InChIKey of CID 157371381?
The InChIKey is URUNJVDXHHREKT-RBDUOZFWSA-N. The full InChI is InChI=1S/C36H37F2N5O5.C31H29F2N5O3.C23H33BF2N2O5.C20H17ClF2N2O2.C18H25BN2O3.C18H24BrFN2O3.C10H19FN2O2.C7H4BrFO2.C7H3ClINO.BH3P.2ClH/c1-36(2,3)48-35(45)43-13-9-30(28(38)20-43)42-34(44)22-4-6-26(27(37)17-22)32-18-31-33(47-32)25(8-12-40-31)21-5-7-29(23(16-21)19-39)41-24-10-14-46-15-11-24;32-24-14-19(31(39)38-27-6-9-35-17-25(27)33)1-3-23(24)29-15-28-30(41-29)22(5-10-36-28)18-2-4-26(20(13-18)16-34)37-21-7-11-40-12-8-21;1-21(2,3)31-20(30)28-11-10-18(17(26)13-28)27-19(29)14-8-9-15(16(25)12-14)24-32-22(4,5)23(6,7)33-24;21-13-7-8-24-17-10-18(27-19(13)17)12-6-5-11(9-15(12)23)20(26)25-16-4-2-1-3-14(16)22;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-11-9-12(5-6-13(11)19)16(23)21-15-7-8-22(10-14(15)20)17(24)25-18(2,3)4;1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13;8-5-2-1-4(7(10)11)3-6(5)9;8-4-1-2-10-5-3-6(9)11-7(4)5;1-2;;/h4-8,12,16-18,24,28,30,41H,9-11,13-15,20H2,1-3H3,(H,42,44);1-5,10,13-15,21,25,27,35,37H,6-9,11-12,17H2,(H,38,39);8-9,12,17-18H,10-11,13H2,1-7H3,(H,27,29);5-10,14,16H,1-4H2,(H,25,26);5-6,11,15,21H,7-10H2,1-4H3;5-6,9,14-15H,7-8,10H2,1-4H3,(H,21,23);7-8H,4-6,12H2,1-3H3;1-3H,(H,10,11);1-3H;1H,2H2;2*1H/i;;;;;;;;;1D;;.
What are the key properties of CID 157371381?
CID 157371381 has a molecular weight of 3651.48 g/mol, XLogP of 34.00, 24 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157371381 is sourced from PubChem (CID 157371381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).