CID 159818317

C110H129B2Br3ClF6K5N8O13Si — CID 159818317

IUPAC—

SMILESC.C.C.C.C.C#Cc1cc(C)ccc1CC(=O)OC.CC[Si](C#Cc1cc(C)ccc1CC(=O)OC)(CC)CC.COC(=O)Cc1ccc(C)cc1Br.COC(=O)Cc1ccc(C)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cc1ccc(C(=O)C=[N+]=[N-])c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]

InChIInChI=1S/C30H28BF3N3O3.C18H17BClF3N3O.C18H26O2Si.C12H12O2.C10H11BrO2.C9H7BrN2O.C8H7BrO2.5CH4.5K.H/c1-20-3-6-25(17-29(39)40-2)24(15-20)9-10-27-26(30(32,33)34)18-35-28(36-27)16-21-4-7-22(8-5-21)23-11-13-37(14-12-23)31-19-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-6-21(7-2,8-3)12-11-17-13-15(4)9-10-16(17)14-18(19)20-5;1-4-10-7-9(2)5-6-11(10)8-12(13)14-3;1-7-3-4-8(9(11)5-7)6-10(12)13-2;1-6-2-3-7(8(10)4-6)9(13)5-12-11;1-5-2-3-6(8(10)11)7(9)4-5;;;;;;;;;;;/h3-8,15,18-19,23H,11-14,16-17H2,1-2H3;1-4,10-11,14H,5-9H2;9-10,13H,6-8,14H2,1-5H3;1,5-7H,8H2,2-3H3;3-5H,6H2,1-2H3;2-5H,1H3;2-4H,1H3,(H,10,11);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1

InChIKeyUDMZKWFADKAPCT-UHFFFAOYSA-N

MW2405.64 g/mol

LogP19.97

Rot. Bonds24

About CID 159818317

CID 159818317 (PubChem CID 159818317) has the molecular formula C110H129B2Br3ClF6K5N8O13Si and a molecular weight of 2405.64 g/mol.

Molecular Properties

Compound Name	CID 159818317
PubChem CID	159818317
Molecular Formula	C110H129B2Br3ClF6K5N8O13Si
Molecular Weight	2405.64 g/mol
Exact Mass	2400.50
IUPAC Name	—
SMILES	C.C.C.C.C.C#Cc1cc(C)ccc1CC(=O)OC.CC[Si](C#Cc1cc(C)ccc1CC(=O)OC)(CC)CC.COC(=O)Cc1ccc(C)cc1Br.COC(=O)Cc1ccc(C)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cc1ccc(C(=O)C=[N+]=[N-])c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K]
InChI	InChI=1S/C30H28BF3N3O3.C18H17BClF3N3O.C18H26O2Si.C12H12O2.C10H11BrO2.C9H7BrN2O.C8H7BrO2.5CH4.5K.H/c1-20-3-6-25(17-29(39)40-2)24(15-20)9-10-27-26(30(32,33)34)18-35-28(36-27)16-21-4-7-22(8-5-21)23-11-13-37(14-12-23)31-19-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-6-21(7-2,8-3)12-11-17-13-15(4)9-10-16(17)14-18(19)20-5;1-4-10-7-9(2)5-6-11(10)8-12(13)14-3;1-7-3-4-8(9(11)5-7)6-10(12)13-2;1-6-2-3-7(8(10)4-6)9(13)5-12-11;1-5-2-3-6(8(10)11)7(9)4-5;;;;;;;;;;;/h3-8,15,18-19,23H,11-14,16-17H2,1-2H3;1-4,10-11,14H,5-9H2;9-10,13H,6-8,14H2,1-5H3;1,5-7H,8H2,2-3H3;3-5H,6H2,1-2H3;2-5H,1H3;2-4H,1H3,(H,10,11);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKey	UDMZKWFADKAPCT-UHFFFAOYSA-N
XLogP	19.97
TPSA	288.15 Å²
H-Bond Donors	1
H-Bond Acceptors	18
Rotatable Bonds	24
Heavy Atoms	149
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.64
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159818317?

The IUPAC name of CID 159818317 (CID 159818317) is not available.

What is the SMILES notation for CID 159818317?

The canonical SMILES for CID 159818317 is C.C.C.C.C.C#Cc1cc(C)ccc1CC(=O)OC.CC[Si](C#Cc1cc(C)ccc1CC(=O)OC)(CC)CC.COC(=O)Cc1ccc(C)cc1Br.COC(=O)Cc1ccc(C)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cc1ccc(C(=O)C=[N+]=[N-])c(Br)c1.Cc1ccc(C(=O)O)c(Br)c1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].

What is the InChIKey of CID 159818317?

The InChIKey is UDMZKWFADKAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BF3N3O3.C18H17BClF3N3O.C18H26O2Si.C12H12O2.C10H11BrO2.C9H7BrN2O.C8H7BrO2.5CH4.5K.H/c1-20-3-6-25(17-29(39)40-2)24(15-20)9-10-27-26(30(32,33)34)18-35-28(36-27)16-21-4-7-22(8-5-21)23-11-13-37(14-12-23)31-19-38;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-6-21(7-2,8-3)12-11-17-13-15(4)9-10-16(17)14-18(19)20-5;1-4-10-7-9(2)5-6-11(10)8-12(13)14-3;1-7-3-4-8(9(11)5-7)6-10(12)13-2;1-6-2-3-7(8(10)4-6)9(13)5-12-11;1-5-2-3-6(8(10)11)7(9)4-5;;;;;;;;;;;/h3-8,15,18-19,23H,11-14,16-17H2,1-2H3;1-4,10-11,14H,5-9H2;9-10,13H,6-8,14H2,1-5H3;1,5-7H,8H2,2-3H3;3-5H,6H2,1-2H3;2-5H,1H3;2-4H,1H3,(H,10,11);5*1H4;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 159818317?

CID 159818317 has a molecular weight of 2405.64 g/mol, XLogP of 19.97, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159818317 is sourced from PubChem (CID 159818317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).