CID 157108691

C152H187BBr4ClFI2N26O24S36Sn — CID 157108691

IUPAC—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)CBr.COc1cc2c(cc1-c1cnc(C)nc1)C(I)=NC2.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1-c1cnc(C)nc1)c(I)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1-c1cnc(C)nc1.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S
InChIInChI=1S/C21H24N4O4.C19H21IN4O3.C18H20N4O3.C17H16N4O4.C14H12IN3O.C13H15BrN2O3.C11H17BN2O2.C11H12BrFN2O.C9H8BrNO.C4H7O.3C4H9.C3H5BrO.ClH.S8.S7.S6.S5.S4.S3.S2.H2S.Sn/c1-12(26)20-16-7-15(14-9-22-13(2)23-10-14)18(28-6)8-17(16)25(24-20)11-19(27)29-21(3,4)5;1-11-21-8-12(9-22-11)13-6-14-15(7-16(13)26-5)24(23-18(14)20)10-17(25)27-19(2,3)4;1-11-19-8-13(9-20-11)14-6-12-10-21-22(15(12)7-16(14)24-5)17(23)25-18(2,3)4;1-9(22)17-13-4-12(11-6-18-10(2)19-7-11)15(25-3)5-14(13)21(20-17)8-16(23)24;1-8-16-6-10(7-17-8)11-4-12-9(3-13(11)19-2)5-18-14(12)15;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;1-12-9-3-7-5-11-4-6(7)2-8(9)10;1-3-5-4-2;3*1-3-4-2;1-3(5)2-4;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3;6-10H,1-5H3;4-7H,8H2,1-3H3,(H,23,24);3-4,6-7H,5H2,1-2H3;5-7H,1-4H3;6-7H,1-5H3;1-3,7,9,14H,4-6H2;2-4H,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H;;;;;;;;1H2;/t;;;;;;;7-,9+;;;;;;;;;;;;;;;;/m.......1................/s1
InChIKeyLITUQFBGSFZZQD-AJNQHRSJSA-N
MW4674.14 g/mol
LogP32.02
Rot. Bonds37

About CID 157108691

CID 157108691 (PubChem CID 157108691) has the molecular formula C152H187BBr4ClFI2N26O24S36Sn and a molecular weight of 4674.14 g/mol.

Molecular Properties

Compound NameCID 157108691
PubChem CID157108691
Molecular FormulaC152H187BBr4ClFI2N26O24S36Sn
Molecular Weight4674.14 g/mol
Exact Mass4665.78
IUPAC Name—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)CBr.COc1cc2c(cc1-c1cnc(C)nc1)C(I)=NC2.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1-c1cnc(C)nc1)c(I)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1-c1cnc(C)nc1.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S
InChIInChI=1S/C21H24N4O4.C19H21IN4O3.C18H20N4O3.C17H16N4O4.C14H12IN3O.C13H15BrN2O3.C11H17BN2O2.C11H12BrFN2O.C9H8BrNO.C4H7O.3C4H9.C3H5BrO.ClH.S8.S7.S6.S5.S4.S3.S2.H2S.Sn/c1-12(26)20-16-7-15(14-9-22-13(2)23-10-14)18(28-6)8-17(16)25(24-20)11-19(27)29-21(3,4)5;1-11-21-8-12(9-22-11)13-6-14-15(7-16(13)26-5)24(23-18(14)20)10-17(25)27-19(2,3)4;1-11-19-8-13(9-20-11)14-6-12-10-21-22(15(12)7-16(14)24-5)17(23)25-18(2,3)4;1-9(22)17-13-4-12(11-6-18-10(2)19-7-11)15(25-3)5-14(13)21(20-17)8-16(23)24;1-8-16-6-10(7-17-8)11-4-12-9(3-13(11)19-2)5-18-14(12)15;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;1-12-9-3-7-5-11-4-6(7)2-8(9)10;1-3-5-4-2;3*1-3-4-2;1-3(5)2-4;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3;6-10H,1-5H3;4-7H,8H2,1-3H3,(H,23,24);3-4,6-7H,5H2,1-2H3;5-7H,1-4H3;6-7H,1-5H3;1-3,7,9,14H,4-6H2;2-4H,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H;;;;;;;;1H2;/t;;;;;;;7-,9+;;;;;;;;;;;;;;;;/m.......1................/s1
InChIKeyLITUQFBGSFZZQD-AJNQHRSJSA-N
XLogP32.02
TPSA596.50 Ų
H-Bond Donors2
H-Bond Acceptors63
Rotatable Bonds37
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004674.14
LogP ≤ 532.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157108691 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 157108691?
The IUPAC name of CID 157108691 (CID 157108691) is not available.
What is the SMILES notation for CID 157108691?
The canonical SMILES for CID 157108691 is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)CBr.COc1cc2c(cc1-c1cnc(C)nc1)C(I)=NC2.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1-c1cnc(C)nc1)c(I)nn2CC(=O)OC(C)(C)C.COc1cc2c(cc1Br)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1-c1cnc(C)nc1.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Cl.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S.
What is the InChIKey of CID 157108691?
The InChIKey is LITUQFBGSFZZQD-AJNQHRSJSA-N. The full InChI is InChI=1S/C21H24N4O4.C19H21IN4O3.C18H20N4O3.C17H16N4O4.C14H12IN3O.C13H15BrN2O3.C11H17BN2O2.C11H12BrFN2O.C9H8BrNO.C4H7O.3C4H9.C3H5BrO.ClH.S8.S7.S6.S5.S4.S3.S2.H2S.Sn/c1-12(26)20-16-7-15(14-9-22-13(2)23-10-14)18(28-6)8-17(16)25(24-20)11-19(27)29-21(3,4)5;1-11-21-8-12(9-22-11)13-6-14-15(7-16(13)26-5)24(23-18(14)20)10-17(25)27-19(2,3)4;1-11-19-8-13(9-20-11)14-6-12-10-21-22(15(12)7-16(14)24-5)17(23)25-18(2,3)4;1-9(22)17-13-4-12(11-6-18-10(2)19-7-11)15(25-3)5-14(13)21(20-17)8-16(23)24;1-8-16-6-10(7-17-8)11-4-12-9(3-13(11)19-2)5-18-14(12)15;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9;1-12-9-3-7-5-11-4-6(7)2-8(9)10;1-3-5-4-2;3*1-3-4-2;1-3(5)2-4;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h7-10H,11H2,1-6H3;6-9H,10H2,1-5H3;6-10H,1-5H3;4-7H,8H2,1-3H3,(H,23,24);3-4,6-7H,5H2,1-2H3;5-7H,1-4H3;6-7H,1-5H3;1-3,7,9,14H,4-6H2;2-4H,5H2,1H3;1,4H2,2H3;3*1,3-4H2,2H3;2H2,1H3;1H;;;;;;;;1H2;/t;;;;;;;7-,9+;;;;;;;;;;;;;;;;/m.......1................/s1.
What are the key properties of CID 157108691?
CID 157108691 has a molecular weight of 4674.14 g/mol, XLogP of 32.02, 37 rotatable bonds, 2 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157108691 is sourced from PubChem (CID 157108691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).