CID 161170056

C94H91B2BrCl2F3N12O10P2S — CID 161170056

IUPAC—
SMILESCN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(NC5C6COCC65)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.CSCP.Cl.N#Cc1cc(Br)ccc1F.NC1C2COCC12.[2H][B]P.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C28H24N4O3.C23H16FN3O2.C16H13ClN2O2.C13H15BFNO2.C7H3BrFN.C5H9NO.C2H7PS.BH3P.ClH/c1-32(2)28(33)17-5-3-16(4-6-17)25-12-24-27(35-25)20(9-10-30-24)18-7-8-23(19(11-18)13-29)31-26-21-14-34-15-22(21)26;1-27(2)23(28)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5;8-6-1-2-7(9)5(3-6)4-10;6-5-3-1-7-2-4(3)5;1-4-2-3;1-2;/h3-12,21-22,26,31H,14-15H2,1-2H3;3-12H,1-2H3;3-9H,1-2H3;6-8H,1-4H3;1-3H;3-5H,1-2,6H2;2-3H2,1H3;1H,2H2;1H/i;;;;;;;1D;
InChIKeyJRWJRHSGLZWHFC-UGXRQETCSA-N
MW1873.29 g/mol
LogP19.52
Rot. Bonds12

About CID 161170056

CID 161170056 (PubChem CID 161170056) has the molecular formula C94H91B2BrCl2F3N12O10P2S and a molecular weight of 1873.29 g/mol.

Molecular Properties

Compound NameCID 161170056
PubChem CID161170056
Molecular FormulaC94H91B2BrCl2F3N12O10P2S
Molecular Weight1873.29 g/mol
Exact Mass1870.49
IUPAC Name—
SMILESCN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(NC5C6COCC65)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.CSCP.Cl.N#Cc1cc(Br)ccc1F.NC1C2COCC12.[2H][B]P.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C28H24N4O3.C23H16FN3O2.C16H13ClN2O2.C13H15BFNO2.C7H3BrFN.C5H9NO.C2H7PS.BH3P.ClH/c1-32(2)28(33)17-5-3-16(4-6-17)25-12-24-27(35-25)20(9-10-30-24)18-7-8-23(19(11-18)13-29)31-26-21-14-34-15-22(21)26;1-27(2)23(28)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5;8-6-1-2-7(9)5(3-6)4-10;6-5-3-1-7-2-4(3)5;1-4-2-3;1-2;/h3-12,21-22,26,31H,14-15H2,1-2H3;3-12H,1-2H3;3-9H,1-2H3;6-8H,1-4H3;1-3H;3-5H,1-2,6H2;2-3H2,1H3;1H,2H2;1H/i;;;;;;;1D;
InChIKeyJRWJRHSGLZWHFC-UGXRQETCSA-N
XLogP19.52
TPSA289.72 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.29
LogP ≤ 519.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161170056?
The IUPAC name of CID 161170056 (CID 161170056) is not available.
What is the SMILES notation for CID 161170056?
The canonical SMILES for CID 161170056 is CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(F)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(-c4ccc(NC5C6COCC65)c(C#N)c4)c3o2)cc1.CN(C)C(=O)c1ccc(-c2cc3nccc(Cl)c3o2)cc1.CSCP.Cl.N#Cc1cc(Br)ccc1F.NC1C2COCC12.[2H][B]P.[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of CID 161170056?
The InChIKey is JRWJRHSGLZWHFC-UGXRQETCSA-N. The full InChI is InChI=1S/C28H24N4O3.C23H16FN3O2.C16H13ClN2O2.C13H15BFNO2.C7H3BrFN.C5H9NO.C2H7PS.BH3P.ClH/c1-32(2)28(33)17-5-3-16(4-6-17)25-12-24-27(35-25)20(9-10-30-24)18-7-8-23(19(11-18)13-29)31-26-21-14-34-15-22(21)26;1-27(2)23(28)15-5-3-14(4-6-15)21-12-20-22(29-21)18(9-10-26-20)16-7-8-19(24)17(11-16)13-25;1-19(2)16(20)11-5-3-10(4-6-11)14-9-13-15(21-14)12(17)7-8-18-13;1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5;8-6-1-2-7(9)5(3-6)4-10;6-5-3-1-7-2-4(3)5;1-4-2-3;1-2;/h3-12,21-22,26,31H,14-15H2,1-2H3;3-12H,1-2H3;3-9H,1-2H3;6-8H,1-4H3;1-3H;3-5H,1-2,6H2;2-3H2,1H3;1H,2H2;1H/i;;;;;;;1D;.
What are the key properties of CID 161170056?
CID 161170056 has a molecular weight of 1873.29 g/mol, XLogP of 19.52, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161170056 is sourced from PubChem (CID 161170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).