CID 161035754

C110H169BCl2N7O20PU — CID 161035754

IUPAC—
SMILESC.C.C.CO.COC(=O)C(C)=CCOC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)P(=O)(OC)OC.ClCCl.O=CCOC1CC(CCc2ccc3cccnc3n2)C1.[2H][B].[H][H].[U]
InChIInChI=1S/3C21H31NO3.C20H24N2O3.C16H18N2O2.C6H13O5P.CH2Cl2.CH4O.3CH4.BH.U.H2/c3*1-15(21(23)24-2)11-12-25-19-13-16(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18;1-14(20(23)24-2)9-11-25-18-12-15(13-18)5-7-17-8-6-16-4-3-10-21-19(16)22-17;19-8-9-20-15-10-12(11-15)3-5-14-6-4-13-2-1-7-17-16(13)18-14;1-5(6(7)9-2)12(8,10-3)11-4;2-1-3;1-2;;;;;;/h3*8,10,15-16,19H,3-7,9,11-14H2,1-2H3;3-4,6,8-10,15,18H,5,7,11-13H2,1-2H3;1-2,4,6-8,12,15H,3,5,9-11H2;5H,1-4H3;1H2;2H,1H3;3*1H4;1H;;1H/i;;;;;;;;;;;1D;;
InChIKeySSIBDRHMGWJPKV-NORTUUNFSA-N
MW2261.32 g/mol
LogP21.27
Rot. Bonds41

About CID 161035754

CID 161035754 (PubChem CID 161035754) has the molecular formula C110H169BCl2N7O20PU and a molecular weight of 2261.32 g/mol.

Molecular Properties

Compound NameCID 161035754
PubChem CID161035754
Molecular FormulaC110H169BCl2N7O20PU
Molecular Weight2261.32 g/mol
Exact Mass2259.22
IUPAC Name—
SMILESC.C.C.CO.COC(=O)C(C)=CCOC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)P(=O)(OC)OC.ClCCl.O=CCOC1CC(CCc2ccc3cccnc3n2)C1.[2H][B].[H][H].[U]
InChIInChI=1S/3C21H31NO3.C20H24N2O3.C16H18N2O2.C6H13O5P.CH2Cl2.CH4O.3CH4.BH.U.H2/c3*1-15(21(23)24-2)11-12-25-19-13-16(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18;1-14(20(23)24-2)9-11-25-18-12-15(13-18)5-7-17-8-6-16-4-3-10-21-19(16)22-17;19-8-9-20-15-10-12(11-15)3-5-14-6-4-13-2-1-7-17-16(13)18-14;1-5(6(7)9-2)12(8,10-3)11-4;2-1-3;1-2;;;;;;/h3*8,10,15-16,19H,3-7,9,11-14H2,1-2H3;3-4,6,8-10,15,18H,5,7,11-13H2,1-2H3;1-2,4,6-8,12,15H,3,5,9-11H2;5H,1-4H3;1H2;2H,1H3;3*1H4;1H;;1H/i;;;;;;;;;;;1D;;
InChIKeySSIBDRHMGWJPKV-NORTUUNFSA-N
XLogP21.27
TPSA340.71 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.32
LogP ≤ 521.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161035754?
The IUPAC name of CID 161035754 (CID 161035754) is not available.
What is the SMILES notation for CID 161035754?
The canonical SMILES for CID 161035754 is C.C.C.CO.COC(=O)C(C)=CCOC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)CCOC1CC(CCc2ccc3c(n2)CCCC3)C1.COC(=O)C(C)P(=O)(OC)OC.ClCCl.O=CCOC1CC(CCc2ccc3cccnc3n2)C1.[2H][B].[H][H].[U].
What is the InChIKey of CID 161035754?
The InChIKey is SSIBDRHMGWJPKV-NORTUUNFSA-N. The full InChI is InChI=1S/3C21H31NO3.C20H24N2O3.C16H18N2O2.C6H13O5P.CH2Cl2.CH4O.3CH4.BH.U.H2/c3*1-15(21(23)24-2)11-12-25-19-13-16(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18;1-14(20(23)24-2)9-11-25-18-12-15(13-18)5-7-17-8-6-16-4-3-10-21-19(16)22-17;19-8-9-20-15-10-12(11-15)3-5-14-6-4-13-2-1-7-17-16(13)18-14;1-5(6(7)9-2)12(8,10-3)11-4;2-1-3;1-2;;;;;;/h3*8,10,15-16,19H,3-7,9,11-14H2,1-2H3;3-4,6,8-10,15,18H,5,7,11-13H2,1-2H3;1-2,4,6-8,12,15H,3,5,9-11H2;5H,1-4H3;1H2;2H,1H3;3*1H4;1H;;1H/i;;;;;;;;;;;1D;;.
What are the key properties of CID 161035754?
CID 161035754 has a molecular weight of 2261.32 g/mol, XLogP of 21.27, 41 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161035754 is sourced from PubChem (CID 161035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).