CID 158848245

C133H145BBr5N7O26Si — CID 158848245

IUPAC—
SMILESC=C=N[Si](C)(C)C.CC(=O)c1cc(Br)ccc1O.COC1CCC2(CC1)CC(=O)c1cc(-c3cccc(C#N)c3)ccc1O2.COC1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.COC1CCC2(CC1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2.N#Cc1cccc(B(O)O)c1.O=C1CC2(CCC(O)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCC3(CC2)OCCO3)Oc2ccc(Br)cc21.O=C1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.O=C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H26N4O3.C22H21NO3.C16H17BrO4.C15H17BrO3.C14H15BrO3.C14H13BrO3.C8H7BrO2.C8H12O3.C7H6BNO2.C5H11NSi/c1-28-22(26)27-24(31-28)15-23(10-8-19(29-2)9-11-23)30-21-7-6-18(13-20(21)24)17-5-3-4-16(12-17)14-25;1-25-18-7-9-22(10-8-18)13-20(24)19-12-17(5-6-21(19)26-22)16-4-2-3-15(11-16)14-23;17-11-1-2-14-12(9-11)13(18)10-15(21-14)3-5-16(6-4-15)19-7-8-20-16;1-18-11-4-6-15(7-5-11)9-13(17)12-8-10(16)2-3-14(12)19-15;2*15-9-1-2-13-11(7-9)12(17)8-14(18-13)5-3-10(16)4-6-14;1-5(10)7-4-6(9)2-3-8(7)11;9-7-1-3-8(4-2-7)10-5-6-11-8;9-5-6-2-1-3-7(4-6)8(10)11;1-5-6-7(2,3)4/h3-7,12-13,19H,8-11,15H2,1-2H3,(H2,26,27);2-6,11-12,18H,7-10,13H2,1H3;1-2,9H,3-8,10H2;2-3,8,11H,4-7,9H2,1H3;1-2,7,10,16H,3-6,8H2;1-2,7H,3-6,8H2;2-4,11H,1H3;1-6H2;1-4,10-11H;1H2,2-4H3
InChIKeyIZCPDCXEJRVVMX-UHFFFAOYSA-N
MW2696.06 g/mol
LogP25.94
Rot. Bonds8

About CID 158848245

CID 158848245 (PubChem CID 158848245) has the molecular formula C133H145BBr5N7O26Si and a molecular weight of 2696.06 g/mol.

Molecular Properties

Compound NameCID 158848245
PubChem CID158848245
Molecular FormulaC133H145BBr5N7O26Si
Molecular Weight2696.06 g/mol
Exact Mass2689.60
IUPAC Name—
SMILESC=C=N[Si](C)(C)C.CC(=O)c1cc(Br)ccc1O.COC1CCC2(CC1)CC(=O)c1cc(-c3cccc(C#N)c3)ccc1O2.COC1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.COC1CCC2(CC1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2.N#Cc1cccc(B(O)O)c1.O=C1CC2(CCC(O)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCC3(CC2)OCCO3)Oc2ccc(Br)cc21.O=C1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.O=C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H26N4O3.C22H21NO3.C16H17BrO4.C15H17BrO3.C14H15BrO3.C14H13BrO3.C8H7BrO2.C8H12O3.C7H6BNO2.C5H11NSi/c1-28-22(26)27-24(31-28)15-23(10-8-19(29-2)9-11-23)30-21-7-6-18(13-20(21)24)17-5-3-4-16(12-17)14-25;1-25-18-7-9-22(10-8-18)13-20(24)19-12-17(5-6-21(19)26-22)16-4-2-3-15(11-16)14-23;17-11-1-2-14-12(9-11)13(18)10-15(21-14)3-5-16(6-4-15)19-7-8-20-16;1-18-11-4-6-15(7-5-11)9-13(17)12-8-10(16)2-3-14(12)19-15;2*15-9-1-2-13-11(7-9)12(17)8-14(18-13)5-3-10(16)4-6-14;1-5(10)7-4-6(9)2-3-8(7)11;9-7-1-3-8(4-2-7)10-5-6-11-8;9-5-6-2-1-3-7(4-6)8(10)11;1-5-6-7(2,3)4/h3-7,12-13,19H,8-11,15H2,1-2H3,(H2,26,27);2-6,11-12,18H,7-10,13H2,1H3;1-2,9H,3-8,10H2;2-3,8,11H,4-7,9H2,1H3;1-2,7,10,16H,3-6,8H2;1-2,7H,3-6,8H2;2-4,11H,1H3;1-6H2;1-4,10-11H;1H2,2-4H3
InChIKeyIZCPDCXEJRVVMX-UHFFFAOYSA-N
XLogP25.94
TPSA472.05 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds8
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002696.06
LogP ≤ 525.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 158848245 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158848245?
The IUPAC name of CID 158848245 (CID 158848245) is not available.
What is the SMILES notation for CID 158848245?
The canonical SMILES for CID 158848245 is C=C=N[Si](C)(C)C.CC(=O)c1cc(Br)ccc1O.COC1CCC2(CC1)CC(=O)c1cc(-c3cccc(C#N)c3)ccc1O2.COC1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.COC1CCC2(CC1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2.N#Cc1cccc(B(O)O)c1.O=C1CC2(CCC(O)CC2)Oc2ccc(Br)cc21.O=C1CC2(CCC3(CC2)OCCO3)Oc2ccc(Br)cc21.O=C1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.O=C1CCC2(CC1)OCCO2.
What is the InChIKey of CID 158848245?
The InChIKey is IZCPDCXEJRVVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C22H21NO3.C16H17BrO4.C15H17BrO3.C14H15BrO3.C14H13BrO3.C8H7BrO2.C8H12O3.C7H6BNO2.C5H11NSi/c1-28-22(26)27-24(31-28)15-23(10-8-19(29-2)9-11-23)30-21-7-6-18(13-20(21)24)17-5-3-4-16(12-17)14-25;1-25-18-7-9-22(10-8-18)13-20(24)19-12-17(5-6-21(19)26-22)16-4-2-3-15(11-16)14-23;17-11-1-2-14-12(9-11)13(18)10-15(21-14)3-5-16(6-4-15)19-7-8-20-16;1-18-11-4-6-15(7-5-11)9-13(17)12-8-10(16)2-3-14(12)19-15;2*15-9-1-2-13-11(7-9)12(17)8-14(18-13)5-3-10(16)4-6-14;1-5(10)7-4-6(9)2-3-8(7)11;9-7-1-3-8(4-2-7)10-5-6-11-8;9-5-6-2-1-3-7(4-6)8(10)11;1-5-6-7(2,3)4/h3-7,12-13,19H,8-11,15H2,1-2H3,(H2,26,27);2-6,11-12,18H,7-10,13H2,1H3;1-2,9H,3-8,10H2;2-3,8,11H,4-7,9H2,1H3;1-2,7,10,16H,3-6,8H2;1-2,7H,3-6,8H2;2-4,11H,1H3;1-6H2;1-4,10-11H;1H2,2-4H3.
What are the key properties of CID 158848245?
CID 158848245 has a molecular weight of 2696.06 g/mol, XLogP of 25.94, 8 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158848245 is sourced from PubChem (CID 158848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).