CID 158893898

C110H143BBr7F3IN10O18S — CID 158893898

IUPAC—
SMILESC.C.COC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.COc1ccc(CN2Cc3c(OC)c(Br)cc(C)c3C2=O)cc1.[2H]CF.[2H]CF.[2H]CF.[B]=NS
InChIInChI=1S/C20H25N5O2.C18H18BrNO3.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.3CH3F.2CH4.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-11-8-15(19)17(23-3)14-10-20(18(21)16(11)14)9-12-4-6-13(22-2)7-5-12;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;3*1-2;;;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4-8H,9-10H2,1-3H3;4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;3*1H3;2*1H4;3H/i;;;;;;;;;3*1D;;;
InChIKeyNIYWPXQHFJXVKI-XFYKAYHLSA-N
MW2682.53 g/mol
LogP28.94
Rot. Bonds19

About CID 158893898

CID 158893898 (PubChem CID 158893898) has the molecular formula C110H143BBr7F3IN10O18S and a molecular weight of 2682.53 g/mol.

Molecular Properties

Compound NameCID 158893898
PubChem CID158893898
Molecular FormulaC110H143BBr7F3IN10O18S
Molecular Weight2682.53 g/mol
Exact Mass2674.39
IUPAC Name—
SMILESC.C.COC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.COc1ccc(CN2Cc3c(OC)c(Br)cc(C)c3C2=O)cc1.[2H]CF.[2H]CF.[2H]CF.[B]=NS
InChIInChI=1S/C20H25N5O2.C18H18BrNO3.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.3CH3F.2CH4.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-11-8-15(19)17(23-3)14-10-20(18(21)16(11)14)9-12-4-6-13(22-2)7-5-12;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;3*1-2;;;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4-8H,9-10H2,1-3H3;4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;3*1H3;2*1H4;3H/i;;;;;;;;;3*1D;;;
InChIKeyNIYWPXQHFJXVKI-XFYKAYHLSA-N
XLogP28.94
TPSA385.86 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002682.53
LogP ≤ 528.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158893898?
The IUPAC name of CID 158893898 (CID 158893898) is not available.
What is the SMILES notation for CID 158893898?
The canonical SMILES for CID 158893898 is C.C.COC(=O)c1c(C)cc(Br)c(OC)c1C.COC(=O)c1c(C)cc(Br)c(OC)c1CBr.COc1c(Br)cc(C)c(C(=O)O)c1C.COc1c(Br)cc(C)c(I)c1C.COc1c(Br)cc(C)c(N)c1C.COc1c(Nc2ncnc(N)c2C)cc(C)c2c1C1(CCCCC1)NC2=O.COc1ccc(C)c(N)c1C.COc1ccc(CN)cc1.COc1ccc(CN2Cc3c(OC)c(Br)cc(C)c3C2=O)cc1.[2H]CF.[2H]CF.[2H]CF.[B]=NS.
What is the InChIKey of CID 158893898?
The InChIKey is NIYWPXQHFJXVKI-XFYKAYHLSA-N. The full InChI is InChI=1S/C20H25N5O2.C18H18BrNO3.C11H12Br2O3.C11H13BrO3.C10H11BrO3.C9H10BrIO.C9H12BrNO.C9H13NO.C8H11NO.3CH3F.2CH4.BHNS/c1-11-9-13(24-18-12(2)17(21)22-10-23-18)16(27-3)15-14(11)19(26)25-20(15)7-5-4-6-8-20;1-11-8-15(19)17(23-3)14-10-20(18(21)16(11)14)9-12-4-6-13(22-2)7-5-12;1-6-4-8(13)10(15-2)7(5-12)9(6)11(14)16-3;1-6-5-8(12)10(14-3)7(2)9(6)11(13)15-4;1-5-4-7(11)9(14-3)6(2)8(5)10(12)13;2*1-5-4-7(10)9(12-3)6(2)8(5)11;1-6-4-5-8(11-3)7(2)9(6)10;1-10-8-4-2-7(6-9)3-5-8;3*1-2;;;1-2-3/h9-10H,4-8H2,1-3H3,(H,25,26)(H3,21,22,23,24);4-8H,9-10H2,1-3H3;4H,5H2,1-3H3;5H,1-4H3;4H,1-3H3,(H,12,13);4H,1-3H3;4H,11H2,1-3H3;4-5H,10H2,1-3H3;2-5H,6,9H2,1H3;3*1H3;2*1H4;3H/i;;;;;;;;;3*1D;;;.
What are the key properties of CID 158893898?
CID 158893898 has a molecular weight of 2682.53 g/mol, XLogP of 28.94, 19 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158893898 is sourced from PubChem (CID 158893898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).