CID 161328580

C45H78Br9ClN19O24P3 — CID 161328580

IUPAC—
SMILESBr.CC(C)/N=N/C(=O)OC(C)C.CC(C)COC(=O)Cl.CCOC(=O)c1cnc([N+](=O)[O-])n1C.Cn1c(C(=O)O)cnc1[N+](=O)[O-].Cn1c(CO)cnc1[N+](=O)[O-].Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-].NCCBr.O=C=O.O=P(Br)(Br)Br.O=P(O)(NCCBr)NCCBr
InChIInChI=1S/C9H16Br2N5O4P.C7H9N3O4.C7H14N2O2.C5H9ClO2.C5H5N3O4.C5H7N3O3.C4H11Br2N2O2P.C2H6BrN.CO2.Br3OP.BrH/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11;1-3-14-6(11)5-4-8-7(9(5)2)10(12)13;1-5(2)8-9-7(10)11-6(3)4;1-4(2)3-8-5(6)7;1-7-3(4(9)10)2-6-5(7)8(11)12;1-7-4(3-9)2-6-5(7)8(10)11;5-1-3-7-11(9,10)8-4-2-6;3-1-2-4;2-1-3;1-5(2,3)4;/h6H,2-5,7H2,1H3,(H2,13,14,19);4H,3H2,1-2H3;5-6H,1-4H3;4H,3H2,1-2H3;2H,1H3,(H,9,10);2,9H,3H2,1H3;1-4H2,(H3,7,8,9,10);1-2,4H2;;;1H/b;;9-8+;;;;;;;;
InChIKeyMZNNSQDMGZLXRP-OVCYJTNWSA-N
MW2116.74 g/mol
LogP11.35
Rot. Bonds28

About CID 161328580

CID 161328580 (PubChem CID 161328580) has the molecular formula C45H78Br9ClN19O24P3 and a molecular weight of 2116.74 g/mol.

Molecular Properties

Compound NameCID 161328580
PubChem CID161328580
Molecular FormulaC45H78Br9ClN19O24P3
Molecular Weight2116.74 g/mol
Exact Mass2106.70
IUPAC Name—
SMILESBr.CC(C)/N=N/C(=O)OC(C)C.CC(C)COC(=O)Cl.CCOC(=O)c1cnc([N+](=O)[O-])n1C.Cn1c(C(=O)O)cnc1[N+](=O)[O-].Cn1c(CO)cnc1[N+](=O)[O-].Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-].NCCBr.O=C=O.O=P(Br)(Br)Br.O=P(O)(NCCBr)NCCBr
InChIInChI=1S/C9H16Br2N5O4P.C7H9N3O4.C7H14N2O2.C5H9ClO2.C5H5N3O4.C5H7N3O3.C4H11Br2N2O2P.C2H6BrN.CO2.Br3OP.BrH/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11;1-3-14-6(11)5-4-8-7(9(5)2)10(12)13;1-5(2)8-9-7(10)11-6(3)4;1-4(2)3-8-5(6)7;1-7-3(4(9)10)2-6-5(7)8(11)12;1-7-4(3-9)2-6-5(7)8(10)11;5-1-3-7-11(9,10)8-4-2-6;3-1-2-4;2-1-3;1-5(2,3)4;/h6H,2-5,7H2,1H3,(H2,13,14,19);4H,3H2,1-2H3;5-6H,1-4H3;4H,3H2,1-2H3;2H,1H3,(H,9,10);2,9H,3H2,1H3;1-4H2,(H3,7,8,9,10);1-2,4H2;;;1H/b;;9-8+;;;;;;;;
InChIKeyMZNNSQDMGZLXRP-OVCYJTNWSA-N
XLogP11.35
TPSA593.94 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.74
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161328580?
The IUPAC name of CID 161328580 (CID 161328580) is not available.
What is the SMILES notation for CID 161328580?
The canonical SMILES for CID 161328580 is Br.CC(C)/N=N/C(=O)OC(C)C.CC(C)COC(=O)Cl.CCOC(=O)c1cnc([N+](=O)[O-])n1C.Cn1c(C(=O)O)cnc1[N+](=O)[O-].Cn1c(CO)cnc1[N+](=O)[O-].Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-].NCCBr.O=C=O.O=P(Br)(Br)Br.O=P(O)(NCCBr)NCCBr.
What is the InChIKey of CID 161328580?
The InChIKey is MZNNSQDMGZLXRP-OVCYJTNWSA-N. The full InChI is InChI=1S/C9H16Br2N5O4P.C7H9N3O4.C7H14N2O2.C5H9ClO2.C5H5N3O4.C5H7N3O3.C4H11Br2N2O2P.C2H6BrN.CO2.Br3OP.BrH/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11;1-3-14-6(11)5-4-8-7(9(5)2)10(12)13;1-5(2)8-9-7(10)11-6(3)4;1-4(2)3-8-5(6)7;1-7-3(4(9)10)2-6-5(7)8(11)12;1-7-4(3-9)2-6-5(7)8(10)11;5-1-3-7-11(9,10)8-4-2-6;3-1-2-4;2-1-3;1-5(2,3)4;/h6H,2-5,7H2,1H3,(H2,13,14,19);4H,3H2,1-2H3;5-6H,1-4H3;4H,3H2,1-2H3;2H,1H3,(H,9,10);2,9H,3H2,1H3;1-4H2,(H3,7,8,9,10);1-2,4H2;;;1H/b;;9-8+;;;;;;;;.
What are the key properties of CID 161328580?
CID 161328580 has a molecular weight of 2116.74 g/mol, XLogP of 11.35, 28 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161328580 is sourced from PubChem (CID 161328580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).