CID 158291003

About CID 158291003

CID 158291003 (PubChem CID 158291003) has the molecular formula C118H144B6Br4F19LiN19O15S and a molecular weight of 2854.03 g/mol.

Molecular Properties

Compound Name	CID 158291003
PubChem CID	158291003
Molecular Formula	C118H144B6Br4F19LiN19O15S
Molecular Weight	2854.03 g/mol
Exact Mass	2849.80
IUPAC Name	—
SMILES	Brc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.C.C1CCOCC1.CC#N.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(N2CCOCC2)cn1.CCOCC.Fc1ccc(Br)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(N4CCOCC4)cn3)CO2)c(F)c1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.[2H][B].[B]=NS.[B]C.[B]F.[B][B].[CH2-]CCC.[Li+].c1cncc(N2CCOCC2)c1
InChI	InChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.2CH4.B2.BF.BHNS.BH.Li/c20-13-1-3-15(16(21)9-13)18(30,11-29-12-25-26-27-29)19(22,23)17-4-2-14(10-24-17)28-5-7-31-8-6-28;19-12-1-3-14(15(20)9-12)17(11-26-17)18(21,22)16-4-2-13(10-23-16)24-5-7-25-8-6-24;18-11-1-3-13(14(19)9-11)16(24)17(20,21)15-4-2-12(10-22-15)23-5-7-25-8-6-23;1-2-20-12(18)13(14,15)11-4-3-10(9-16-11)17-5-7-19-8-6-17;10-9-2-1-8(7-11-9)12-3-5-13-6-4-12;1-2-9(8-10-3-1)11-4-6-12-7-5-11;7-5-2-1-4(8)3-6(5)9;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-2-9-3(8)4(5,6)7;1-3-5-4-2;1-3-4-2;1-2-3;1-2;;;21-2;1-2-3;;/h1-4,9-10,12,30H,5-8,11H2;1-4,9-10H,5-8,11H2;1-4,9-10H,5-8H2;3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2;1-3,8H,4-7H2;1-3H;1-4H;1-5H2;2H2,1H3;3-4H2,1-2H3;1,3-4H2,2H3;1H3;1H3;21H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;1D;
InChIKey	CFVLNDVGJCGZGO-WACGXKAISA-N
XLogP	20.20
TPSA	365.69 Å²
H-Bond Donors	2
H-Bond Acceptors	35
Rotatable Bonds	25
Heavy Atoms	183
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2854.03
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158291003?

The IUPAC name of CID 158291003 (CID 158291003) is not available.

What is the SMILES notation for CID 158291003?

The canonical SMILES for CID 158291003 is Brc1ccc(N2CCOCC2)cn1.Brc1cccnc1.C.C.C1CCOCC1.CC#N.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(N2CCOCC2)cn1.CCOCC.Fc1ccc(Br)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(N4CCOCC4)cn3)CO2)c(F)c1.O=C(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2CCOCC2)cn1.[2H][B].[B]=NS.[B]C.[B]F.[B][B].[CH2-]CCC.[Li+].c1cncc(N2CCOCC2)c1.

What is the InChIKey of CID 158291003?

The InChIKey is CFVLNDVGJCGZGO-WACGXKAISA-N. The full InChI is InChI=1S/C19H18F4N6O2.C18H16F4N2O2.C17H14F4N2O2.C13H16F2N2O3.C9H11BrN2O.C9H12N2O.C6H3BrF2.C5H4BrN.C5H10O.C4H5BrF2O2.C4H10O.C4H9.C2H3N.CH3B.2CH4.B2.BF.BHNS.BH.Li/c20-13-1-3-15(16(21)9-13)18(30,11-29-12-25-26-27-29)19(22,23)17-4-2-14(10-24-17)28-5-7-31-8-6-28;19-12-1-3-14(15(20)9-12)17(11-26-17)18(21,22)16-4-2-13(10-23-16)24-5-7-25-8-6-24;18-11-1-3-13(14(19)9-11)16(24)17(20,21)15-4-2-12(10-22-15)23-5-7-25-8-6-23;1-2-20-12(18)13(14,15)11-4-3-10(9-16-11)17-5-7-19-8-6-17;10-9-2-1-8(7-11-9)12-3-5-13-6-4-12;1-2-9(8-10-3-1)11-4-6-12-7-5-11;7-5-2-1-4(8)3-6(5)9;6-5-2-1-3-7-4-5;1-2-4-6-5-3-1;1-2-9-3(8)4(5,6)7;1-3-5-4-2;1-3-4-2;1-2-3;1-2;;;2*1-2;1-2-3;;/h1-4,9-10,12,30H,5-8,11H2;1-4,9-10H,5-8,11H2;1-4,9-10H,5-8H2;3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2;1-3,8H,4-7H2;1-3H;1-4H;1-5H2;2H2,1H3;3-4H2,1-2H3;1,3-4H2,2H3;1H3;1H3;2*1H4;;;3H;1H;/q;;;;;;;;;;;-1;;;;;;;;;+1/i;;;;;;;;;;;;;;;;;;;1D;.

What are the key properties of CID 158291003?

CID 158291003 has a molecular weight of 2854.03 g/mol, XLogP of 20.20, 25 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158291003 is sourced from PubChem (CID 158291003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).