CID 159273970

C110H136BBr3Cl7IN15O12SSi — CID 159273970

IUPAC—
SMILESCC(C)(C)[Si](C)(C)OCCN.CCCCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1Cl.CI.CO.COC(=O)c1c(N)ccc(Br)c1Cl.COC(=O)c1c(N)cccc1Cl.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(Cl)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N#CC1CC1.Nc1cccc(Cl)c1C(=O)O.O=c1[nH]c(C2CC2)nc2ccc(Br)c(Cl)c12.[B]=NS
InChIInChI=1S/C27H32ClN3O.C23H23BrClN3O.C12H17NO.C11H8BrClN2O.C8H7BrClNO2.C8H8ClNO2.C8H21NOSi.C7H6ClNO2.C4H5N.CH3I.CH4O.BHNS.ClH/c1-3-4-7-19-12-13-22-24(25(19)28)27(30-26(29-22)20-10-11-20)31-16-14-18(15-17-31)21-8-5-6-9-23(21)32-2;1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;1-13-8(12)6-5(11)3-2-4(9)7(6)10;1-12-8(11)7-5(9)3-2-4-6(7)10;1-8(2,3)11(4,5)10-7-6-9;8-4-2-1-3-5(9)6(4)7(10)11;5-3-4-1-2-4;2*1-2;1-2-3;/h5-6,8-9,12-13,18,20H,3-4,7,10-11,14-17H2,1-2H3;2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);2-3H,11H2,1H3;2-4H,10H2,1H3;6-7,9H2,1-5H3;1-3H,9H2,(H,10,11);4H,1-2H2;1H3;2H,1H3;3H;1H
InChIKeyIEYGFMAHNLJLOC-UHFFFAOYSA-N
MW2546.14 g/mol
LogP28.54
Rot. Bonds20

About CID 159273970

CID 159273970 (PubChem CID 159273970) has the molecular formula C110H136BBr3Cl7IN15O12SSi and a molecular weight of 2546.14 g/mol.

Molecular Properties

Compound NameCID 159273970
PubChem CID159273970
Molecular FormulaC110H136BBr3Cl7IN15O12SSi
Molecular Weight2546.14 g/mol
Exact Mass2538.45
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)OCCN.CCCCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1Cl.CI.CO.COC(=O)c1c(N)ccc(Br)c1Cl.COC(=O)c1c(N)cccc1Cl.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(Cl)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N#CC1CC1.Nc1cccc(Cl)c1C(=O)O.O=c1[nH]c(C2CC2)nc2ccc(Br)c(Cl)c12.[B]=NS
InChIInChI=1S/C27H32ClN3O.C23H23BrClN3O.C12H17NO.C11H8BrClN2O.C8H7BrClNO2.C8H8ClNO2.C8H21NOSi.C7H6ClNO2.C4H5N.CH3I.CH4O.BHNS.ClH/c1-3-4-7-19-12-13-22-24(25(19)28)27(30-26(29-22)20-10-11-20)31-16-14-18(15-17-31)21-8-5-6-9-23(21)32-2;1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;1-13-8(12)6-5(11)3-2-4(9)7(6)10;1-12-8(11)7-5(9)3-2-4-6(7)10;1-8(2,3)11(4,5)10-7-6-9;8-4-2-1-3-5(9)6(4)7(10)11;5-3-4-1-2-4;2*1-2;1-2-3;/h5-6,8-9,12-13,18,20H,3-4,7,10-11,14-17H2,1-2H3;2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);2-3H,11H2,1H3;2-4H,10H2,1H3;6-7,9H2,1-5H3;1-3H,9H2,(H,10,11);4H,1-2H2;1H3;2H,1H3;3H;1H
InChIKeyIEYGFMAHNLJLOC-UHFFFAOYSA-N
XLogP28.54
TPSA403.10 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002546.14
LogP ≤ 528.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 159273970 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 159273970?
The IUPAC name of CID 159273970 (CID 159273970) is not available.
What is the SMILES notation for CID 159273970?
The canonical SMILES for CID 159273970 is CC(C)(C)[Si](C)(C)OCCN.CCCCc1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1Cl.CI.CO.COC(=O)c1c(N)ccc(Br)c1Cl.COC(=O)c1c(N)cccc1Cl.COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(Br)c(Cl)c23)CC1.COc1ccccc1C1CCNCC1.Cl.N#CC1CC1.Nc1cccc(Cl)c1C(=O)O.O=c1[nH]c(C2CC2)nc2ccc(Br)c(Cl)c12.[B]=NS.
What is the InChIKey of CID 159273970?
The InChIKey is IEYGFMAHNLJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O.C23H23BrClN3O.C12H17NO.C11H8BrClN2O.C8H7BrClNO2.C8H8ClNO2.C8H21NOSi.C7H6ClNO2.C4H5N.CH3I.CH4O.BHNS.ClH/c1-3-4-7-19-12-13-22-24(25(19)28)27(30-26(29-22)20-10-11-20)31-16-14-18(15-17-31)21-8-5-6-9-23(21)32-2;1-29-19-5-3-2-4-16(19)14-10-12-28(13-11-14)23-20-18(9-8-17(24)21(20)25)26-22(27-23)15-6-7-15;1-14-12-5-3-2-4-11(12)10-6-8-13-9-7-10;12-6-3-4-7-8(9(6)13)11(16)15-10(14-7)5-1-2-5;1-13-8(12)6-5(11)3-2-4(9)7(6)10;1-12-8(11)7-5(9)3-2-4-6(7)10;1-8(2,3)11(4,5)10-7-6-9;8-4-2-1-3-5(9)6(4)7(10)11;5-3-4-1-2-4;2*1-2;1-2-3;/h5-6,8-9,12-13,18,20H,3-4,7,10-11,14-17H2,1-2H3;2-5,8-9,14-15H,6-7,10-13H2,1H3;2-5,10,13H,6-9H2,1H3;3-5H,1-2H2,(H,14,15,16);2-3H,11H2,1H3;2-4H,10H2,1H3;6-7,9H2,1-5H3;1-3H,9H2,(H,10,11);4H,1-2H2;1H3;2H,1H3;3H;1H.
What are the key properties of CID 159273970?
CID 159273970 has a molecular weight of 2546.14 g/mol, XLogP of 28.54, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159273970 is sourced from PubChem (CID 159273970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).