CID 162098481

C128H129B3Br2ClF27K6N9O15Si — CID 162098481

IUPAC—
SMILESC.C.C.C.C.C#Cc1cc(C(F)(F)F)ccc1CC(=O)OC.COC(=O)Cc1ccc(C(F)(F)F)cc1Br.COC(=O)Cc1ccc(C(F)(F)F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(C(F)(F)F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(C(F)(F)F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H29BF6N3O3.C29H23BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.5CH4.6K/c1-43-28(42)16-23-6-8-24(29(32,33)34)15-22(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)21-10-12-40(13-11-21)31-18-41;31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-20-14(19)10-11-5-6-13(15(16,17)18)9-12(11)7-8-21(2,3)4;1-3-8-6-10(12(13,14)15)5-4-9(8)7-11(16)17-2;1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14;10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;1-5,7,14,16-17,20H,9-13,15H2,(H,41,42);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,14,15);5*1H4;;;;;;
InChIKeyMSUNRDYOXMZRGS-UHFFFAOYSA-N
MW3036.80 g/mol
LogP27.67
Rot. Bonds30

About CID 162098481

CID 162098481 (PubChem CID 162098481) has the molecular formula C128H129B3Br2ClF27K6N9O15Si and a molecular weight of 3036.80 g/mol.

Molecular Properties

Compound NameCID 162098481
PubChem CID162098481
Molecular FormulaC128H129B3Br2ClF27K6N9O15Si
Molecular Weight3036.80 g/mol
Exact Mass3032.51
IUPAC Name—
SMILESC.C.C.C.C.C#Cc1cc(C(F)(F)F)ccc1CC(=O)OC.COC(=O)Cc1ccc(C(F)(F)F)cc1Br.COC(=O)Cc1ccc(C(F)(F)F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(C(F)(F)F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(C(F)(F)F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K]
InChIInChI=1S/C30H29BF6N3O3.C29H23BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.5CH4.6K/c1-43-28(42)16-23-6-8-24(29(32,33)34)15-22(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)21-10-12-40(13-11-21)31-18-41;31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-20-14(19)10-11-5-6-13(15(16,17)18)9-12(11)7-8-21(2,3)4;1-3-8-6-10(12(13,14)15)5-4-9(8)7-11(16)17-2;1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14;10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;1-5,7,14,16-17,20H,9-13,15H2,(H,41,42);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,14,15);5*1H4;;;;;;
InChIKeyMSUNRDYOXMZRGS-UHFFFAOYSA-N
XLogP27.67
TPSA318.07 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003036.80
LogP ≤ 527.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162098481?
The IUPAC name of CID 162098481 (CID 162098481) is not available.
What is the SMILES notation for CID 162098481?
The canonical SMILES for CID 162098481 is C.C.C.C.C.C#Cc1cc(C(F)(F)F)ccc1CC(=O)OC.COC(=O)Cc1ccc(C(F)(F)F)cc1Br.COC(=O)Cc1ccc(C(F)(F)F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(C(F)(F)F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(C(F)(F)F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(C#Cc4cc(C(F)(F)F)ccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K].
What is the InChIKey of CID 162098481?
The InChIKey is MSUNRDYOXMZRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BF6N3O3.C29H23BF6N3O3.C18H17BClF3N3O.C15H17F3O2Si.C12H9F3O2.C10H8BrF3O2.C9H6BrF3O2.5CH4.6K/c1-43-28(42)16-23-6-8-24(29(32,33)34)15-22(23)7-9-26-25(30(35,36)37)17-38-27(39-26)14-19-2-4-20(5-3-19)21-10-12-40(13-11-21)31-18-41;31-28(32,33)23-7-5-22(15-27(41)42)21(14-23)6-8-25-24(29(34,35)36)16-37-26(38-25)13-18-1-3-19(4-2-18)20-9-11-39(12-10-20)30-17-40;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-20-14(19)10-11-5-6-13(15(16,17)18)9-12(11)7-8-21(2,3)4;1-3-8-6-10(12(13,14)15)5-4-9(8)7-11(16)17-2;1-16-9(15)4-6-2-3-7(5-8(6)11)10(12,13)14;10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;1-5,7,14,16-17,20H,9-13,15H2,(H,41,42);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,14,15);5*1H4;;;;;;.
What are the key properties of CID 162098481?
CID 162098481 has a molecular weight of 3036.80 g/mol, XLogP of 27.67, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162098481 is sourced from PubChem (CID 162098481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).