CID 161240813

C142H183B3Cl2F4I2N10O25S6 — CID 161240813

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC1=CC2CN3CCc4c([nH]c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(B6OC(C)(C)C(C)(C)O6)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(O)cc45)C(C(=O)OC)(C2)C13.O=C(C(Cl)Cl)C(F)(F)F.S.S=S.S=S=S.[2H]CF
InChIInChI=1S/C32H43BN2O6.C26H31IN2O4.C26H32N2O5.C21H23IN2O2.C21H24N2O3.C12H24B2O4.C3HCl2F3O.CH3F.S3.S2.H2S/c1-10-20-15-19-17-32(27(36)38-9)25(20)34(18-19)14-13-22-23-16-21(33-40-30(5,6)31(7,8)41-33)11-12-24(23)35(26(22)32)28(37)39-29(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)28(14-15)10-9-18-19-12-17(27)7-8-20(19)29(22(18)26)24(31)33-25(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)27(14-15)10-9-18-19-12-17(29)7-8-20(19)28(22(18)26)24(31)33-25(2,3)4;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-24(11-12)19(13)21)16-9-14(22)4-5-17(16)23-18;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;4-2(5)1(9)3(6,7)8;1-2;1-3-2;1-2;/h11-12,15-16,19,25H,10,13-14,17-18H2,1-9H3;7-8,11-12,15,21H,6,9-10,13-14H2,1-5H3;7-8,11-12,15,21,29H,6,9-10,13-14H2,1-5H3;4-5,8-9,12,19,23H,3,6-7,10-11H2,1-2H3;4-5,8-9,12,19,22,24H,3,6-7,10-11H2,1-2H3;1-8H3;2H;1H3;;;1H2/i;;;;;;;1D;;;
InChIKeyUZYYEZUUHUTYRM-MXDNDXKOSA-N
MW3056.62 g/mol
LogP25.42
Rot. Bonds13

About CID 161240813

CID 161240813 (PubChem CID 161240813) has the molecular formula C142H183B3Cl2F4I2N10O25S6 and a molecular weight of 3056.62 g/mol.

Molecular Properties

Compound NameCID 161240813
PubChem CID161240813
Molecular FormulaC142H183B3Cl2F4I2N10O25S6
Molecular Weight3056.62 g/mol
Exact Mass3053.94
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC1=CC2CN3CCc4c([nH]c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(B6OC(C)(C)C(C)(C)O6)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(O)cc45)C(C(=O)OC)(C2)C13.O=C(C(Cl)Cl)C(F)(F)F.S.S=S.S=S=S.[2H]CF
InChIInChI=1S/C32H43BN2O6.C26H31IN2O4.C26H32N2O5.C21H23IN2O2.C21H24N2O3.C12H24B2O4.C3HCl2F3O.CH3F.S3.S2.H2S/c1-10-20-15-19-17-32(27(36)38-9)25(20)34(18-19)14-13-22-23-16-21(33-40-30(5,6)31(7,8)41-33)11-12-24(23)35(26(22)32)28(37)39-29(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)28(14-15)10-9-18-19-12-17(27)7-8-20(19)29(22(18)26)24(31)33-25(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)27(14-15)10-9-18-19-12-17(29)7-8-20(19)28(22(18)26)24(31)33-25(2,3)4;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-24(11-12)19(13)21)16-9-14(22)4-5-17(16)23-18;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;4-2(5)1(9)3(6,7)8;1-2;1-3-2;1-2;/h11-12,15-16,19,25H,10,13-14,17-18H2,1-9H3;7-8,11-12,15,21H,6,9-10,13-14H2,1-5H3;7-8,11-12,15,21,29H,6,9-10,13-14H2,1-5H3;4-5,8-9,12,19,23H,3,6-7,10-11H2,1-2H3;4-5,8-9,12,19,22,24H,3,6-7,10-11H2,1-2H3;1-8H3;2H;1H3;;;1H2/i;;;;;;;1D;;;
InChIKeyUZYYEZUUHUTYRM-MXDNDXKOSA-N
XLogP25.42
TPSA385.88 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds13
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003056.62
LogP ≤ 525.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161240813?
The IUPAC name of CID 161240813 (CID 161240813) is not available.
What is the SMILES notation for CID 161240813?
The canonical SMILES for CID 161240813 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCC1=CC2CN3CCc4c([nH]c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c([nH]c5ccc(O)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(B6OC(C)(C)C(C)(C)O6)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(I)cc45)C(C(=O)OC)(C2)C13.CCC1=CC2CN3CCc4c(n(C(=O)OC(C)(C)C)c5ccc(O)cc45)C(C(=O)OC)(C2)C13.O=C(C(Cl)Cl)C(F)(F)F.S.S=S.S=S=S.[2H]CF.
What is the InChIKey of CID 161240813?
The InChIKey is UZYYEZUUHUTYRM-MXDNDXKOSA-N. The full InChI is InChI=1S/C32H43BN2O6.C26H31IN2O4.C26H32N2O5.C21H23IN2O2.C21H24N2O3.C12H24B2O4.C3HCl2F3O.CH3F.S3.S2.H2S/c1-10-20-15-19-17-32(27(36)38-9)25(20)34(18-19)14-13-22-23-16-21(33-40-30(5,6)31(7,8)41-33)11-12-24(23)35(26(22)32)28(37)39-29(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)28(14-15)10-9-18-19-12-17(27)7-8-20(19)29(22(18)26)24(31)33-25(2,3)4;1-6-16-11-15-13-26(23(30)32-5)21(16)27(14-15)10-9-18-19-12-17(29)7-8-20(19)28(22(18)26)24(31)33-25(2,3)4;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-24(11-12)19(13)21)16-9-14(22)4-5-17(16)23-18;1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;4-2(5)1(9)3(6,7)8;1-2;1-3-2;1-2;/h11-12,15-16,19,25H,10,13-14,17-18H2,1-9H3;7-8,11-12,15,21H,6,9-10,13-14H2,1-5H3;7-8,11-12,15,21,29H,6,9-10,13-14H2,1-5H3;4-5,8-9,12,19,23H,3,6-7,10-11H2,1-2H3;4-5,8-9,12,19,22,24H,3,6-7,10-11H2,1-2H3;1-8H3;2H;1H3;;;1H2/i;;;;;;;1D;;;.
What are the key properties of CID 161240813?
CID 161240813 has a molecular weight of 3056.62 g/mol, XLogP of 25.42, 13 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161240813 is sourced from PubChem (CID 161240813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).