CID 161488878

C168H221BBr2Cl4N4NaO22Si2 — CID 161488878

IUPAC—
SMILESCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(O[Si](C)(C)C)=C(C)C.COC(O[Si](C)(C)C)=C(C)C.O=C(CCCCl)c1ccc(Br)cc1.OC(CCCCl)c1ccc(Br)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.[B].[H-].[Na+]
InChIInChI=1S/C33H41NO4.C33H39NO4.2C18H21NO.C15H21ClO3.C15H19ClO3.C10H12BrClO.C10H10BrClO.2C8H18O2Si.B.Na.H/c2*1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28;2*20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;2*1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16;2*11-9-5-3-8(4-6-9)10(13)2-1-7-12;2*1-7(2)8(9-3)10-11(4,5)6;;;/h4-9,11-14,16-19,29-30,35,37H,10,15,20-24H2,1-3H3;4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3;2*1-10,17,19-20H,11-14H2;6-9,13,17H,4-5,10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3-6,10,13H,1-2,7H2;3-6H,1-2,7H2;2*1-6H3;;;/q;;;;;;;;;;;+1;-1
InChIKeyKAEXASCAFZXXTI-UHFFFAOYSA-N
MW3040.22 g/mol
LogP33.08
Rot. Bonds52

About CID 161488878

CID 161488878 (PubChem CID 161488878) has the molecular formula C168H221BBr2Cl4N4NaO22Si2 and a molecular weight of 3040.22 g/mol.

Molecular Properties

Compound NameCID 161488878
PubChem CID161488878
Molecular FormulaC168H221BBr2Cl4N4NaO22Si2
Molecular Weight3040.22 g/mol
Exact Mass3034.29
IUPAC Name—
SMILESCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(O[Si](C)(C)C)=C(C)C.COC(O[Si](C)(C)C)=C(C)C.O=C(CCCCl)c1ccc(Br)cc1.OC(CCCCl)c1ccc(Br)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.[B].[H-].[Na+]
InChIInChI=1S/C33H41NO4.C33H39NO4.2C18H21NO.C15H21ClO3.C15H19ClO3.C10H12BrClO.C10H10BrClO.2C8H18O2Si.B.Na.H/c2*1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28;2*20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;2*1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16;2*11-9-5-3-8(4-6-9)10(13)2-1-7-12;2*1-7(2)8(9-3)10-11(4,5)6;;;/h4-9,11-14,16-19,29-30,35,37H,10,15,20-24H2,1-3H3;4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3;2*1-10,17,19-20H,11-14H2;6-9,13,17H,4-5,10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3-6,10,13H,1-2,7H2;3-6H,1-2,7H2;2*1-6H3;;;/q;;;;;;;;;;;+1;-1
InChIKeyKAEXASCAFZXXTI-UHFFFAOYSA-N
XLogP33.08
TPSA365.48 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds52
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003040.22
LogP ≤ 533.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 161488878?
The IUPAC name of CID 161488878 (CID 161488878) is not available.
What is the SMILES notation for CID 161488878?
The canonical SMILES for CID 161488878 is COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCCl)cc1.COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.COC(O[Si](C)(C)C)=C(C)C.COC(O[Si](C)(C)C)=C(C)C.O=C(CCCCl)c1ccc(Br)cc1.OC(CCCCl)c1ccc(Br)cc1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.OC(c1ccccc1)(c1ccccc1)C1CCNCC1.[B].[H-].[Na+].
What is the InChIKey of CID 161488878?
The InChIKey is KAEXASCAFZXXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO4.C33H39NO4.2C18H21NO.C15H21ClO3.C15H19ClO3.C10H12BrClO.C10H10BrClO.2C8H18O2Si.B.Na.H/c2*1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28;2*20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17;2*1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16;2*11-9-5-3-8(4-6-9)10(13)2-1-7-12;2*1-7(2)8(9-3)10-11(4,5)6;;;/h4-9,11-14,16-19,29-30,35,37H,10,15,20-24H2,1-3H3;4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3;2*1-10,17,19-20H,11-14H2;6-9,13,17H,4-5,10H2,1-3H3;6-9H,4-5,10H2,1-3H3;3-6,10,13H,1-2,7H2;3-6H,1-2,7H2;2*1-6H3;;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 161488878?
CID 161488878 has a molecular weight of 3040.22 g/mol, XLogP of 33.08, 52 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161488878 is sourced from PubChem (CID 161488878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).