CID 158466103

C122H152BBrCl13FKN28O13S — CID 158466103

IUPAC—

SMILESC.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F.[2H]CS.[H-].[K+]

InChIInChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*4-6H,10H2,1-3H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;;;+1;-1/t16-;;;;8-;;;;;;;;;/m0...0........./s1/i;;;;;;;;;;1D;;;

InChIKeyGOKGZTIZBFYABM-WHKWHUSUSA-N

MW2861.52 g/mol

LogP26.36

Rot. Bonds15

About CID 158466103

CID 158466103 (PubChem CID 158466103) has the molecular formula C122H152BBrCl13FKN28O13S and a molecular weight of 2861.52 g/mol.

Molecular Properties

Compound Name	CID 158466103
PubChem CID	158466103
Molecular Formula	C122H152BBrCl13FKN28O13S
Molecular Weight	2861.52 g/mol
Exact Mass	2852.67
IUPAC Name	—
SMILES	C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F.[2H]CS.[H-].[K+]
InChI	InChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;21-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;24-6H,10H2,1-3H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;;;+1;-1/t16-;;;;8-;;;;;;;;;/m0...0........./s1/i;;;;;;;;;;1D;;;
InChIKey	GOKGZTIZBFYABM-WHKWHUSUSA-N
XLogP	26.36
TPSA	562.48 Å²
H-Bond Donors	10
H-Bond Acceptors	36
Rotatable Bonds	15
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2861.52
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158466103?

The IUPAC name of CID 158466103 (CID 158466103) is not available.

What is the SMILES notation for CID 158466103?

The canonical SMILES for CID 158466103 is C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(Cl)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1N.Cc1ccnc(C(C)C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]OC1CCCCC1F.[2H]CS.[H-].[K+].

What is the InChIKey of CID 158466103?

The InChIKey is GOKGZTIZBFYABM-WHKWHUSUSA-N. The full InChI is InChI=1S/C26H32Cl2N6O3.C16H15Cl3N4O2.C16H13Cl3N4O.C16H14Cl2N4O2.C10H20N2O2.2C9H14N2.C6H11BFO2.C6H7BrN2.C6H3Cl3N2O.CH4S.CH4.K.H/c1-14(2)19-20(15(3)8-9-29-19)34-23-17(12-18(27)21(28)30-23)22(31-24(34)35)33-11-10-32(13-16(33)4)25(36)37-26(5,6)7;1-7(2)11-12(8(3)4-5-20-11)21-16(25)23-15(24)9-6-10(17)14(19)22-13(9)18;1-7(2)11-12(8(3)4-5-20-11)23-15-9(13(18)22-16(23)24)6-10(17)14(19)21-15;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-6(2)9-8(10)7(3)4-5-11-9;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9;1-2;;;/h8-9,12,14,16H,10-11,13H2,1-7H3;4-7H,1-3H3,(H2,21,23,24,25);4-7H,1-3H3;4-7H,1-3H3,(H,21,23,24);8,11H,5-7H2,1-4H3;2*4-6H,10H2,1-3H3;5-6,9H,1-4H2;2-3H,8H2,1H3;1H,(H2,10,12);2H,1H3;1H4;;/q;;;;;;;;;;;;+1;-1/t16-;;;;8-;;;;;;;;;/m0...0........./s1/i;;;;;;;;;;1D;;;.

What are the key properties of CID 158466103?

CID 158466103 has a molecular weight of 2861.52 g/mol, XLogP of 26.36, 15 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158466103 is sourced from PubChem (CID 158466103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).