CID 161343104

C153H94BF3IN8O13S4 — CID 161343104

IUPAC—
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S=S=S
InChIInChI=1S/C58H2.C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.CH4.S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;;1-3-4-2/h1-2H;5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1H4;
InChIKeyQJRJMPFEXBNPIV-UHFFFAOYSA-N
MW2575.46 g/mol
LogP20.77
Rot. Bonds13

About CID 161343104

CID 161343104 (PubChem CID 161343104) has the molecular formula C153H94BF3IN8O13S4 and a molecular weight of 2575.46 g/mol.

Molecular Properties

Compound NameCID 161343104
PubChem CID161343104
Molecular FormulaC153H94BF3IN8O13S4
Molecular Weight2575.46 g/mol
Exact Mass2573.49
IUPAC Name—
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S=S=S
InChIInChI=1S/C58H2.C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.CH4.S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;;1-3-4-2/h1-2H;5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1H4;
InChIKeyQJRJMPFEXBNPIV-UHFFFAOYSA-N
XLogP20.77
TPSA243.98 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002575.46
LogP ≤ 520.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161343104?
The IUPAC name of CID 161343104 (CID 161343104) is not available.
What is the SMILES notation for CID 161343104?
The canonical SMILES for CID 161343104 is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.COC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cnn(C(=O)C(C)(C)C)c4cc23)cc1.COC(=O)c1ccc(O[B]O)cc1.O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)cc1.S=S=S=S.
What is the InChIKey of CID 161343104?
The InChIKey is QJRJMPFEXBNPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H2.C33H32FN3O4.C28H23FN2O3.C25H25FIN3O2.C8H8BO4.CH4.S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-33(2,3)32(39)37-27-18-26-28(17-23(27)19-35-37)36(25-11-9-24(34)10-12-25)30(21-13-15-41-16-14-21)29(26)20-5-7-22(8-6-20)31(38)40-4;29-22-5-7-23(8-6-22)31-25-14-21-16-30-15-20(21)13-24(25)26(27(31)18-9-11-34-12-10-18)17-1-3-19(4-2-17)28(32)33;1-25(2,3)24(31)30-20-13-19-21(12-16(20)14-28-30)29(18-6-4-17(26)5-7-18)23(22(19)27)15-8-10-32-11-9-15;1-12-8(10)6-2-4-7(5-3-6)13-9-11;;1-3-4-2/h1-2H;5-12,17-19,21H,13-16H2,1-4H3;1-8,13-14,16,18H,9-12,15H2,(H,32,33);4-7,12-15H,8-11H2,1-3H3;2-5,11H,1H3;1H4;.
What are the key properties of CID 161343104?
CID 161343104 has a molecular weight of 2575.46 g/mol, XLogP of 20.77, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161343104 is sourced from PubChem (CID 161343104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).