CID 158031368

C85H93Br8Cl8F8I2N26O10P — CID 158031368

IUPAC—
SMILESC.C.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NN.NNc1nc2cc(Br)cc(F)c2nc1Cl.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=P(Cl)(Cl)Cl.O=c1[nH]c2cc(Br)cc(F)c2[nH]c1=O
InChIInChI=1S/C14H14BrFN6.C9H3BrClFN4.C8H2BrCl2FN2.C8H5BrClFN4.C8H4BrFN2O2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C6H10O4.C5H12N2.2CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;9-3-1-4(11)6-5(2-3)13-8(15-12)7(10)14-6;9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H;1-2H,12H2,(H,13,15);1-2H,(H,11,13)(H,12,14);7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;6H,2-5H2,1H3;2*1H4;;;1-2H2
InChIKeyFHFFQAKJAQDXLD-UHFFFAOYSA-N
MW2998.47 g/mol
LogP24.38
Rot. Bonds10

About CID 158031368

CID 158031368 (PubChem CID 158031368) has the molecular formula C85H93Br8Cl8F8I2N26O10P and a molecular weight of 2998.47 g/mol.

Molecular Properties

Compound NameCID 158031368
PubChem CID158031368
Molecular FormulaC85H93Br8Cl8F8I2N26O10P
Molecular Weight2998.47 g/mol
Exact Mass2985.62
IUPAC Name—
SMILESC.C.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NN.NNc1nc2cc(Br)cc(F)c2nc1Cl.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=P(Cl)(Cl)Cl.O=c1[nH]c2cc(Br)cc(F)c2[nH]c1=O
InChIInChI=1S/C14H14BrFN6.C9H3BrClFN4.C8H2BrCl2FN2.C8H5BrClFN4.C8H4BrFN2O2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C6H10O4.C5H12N2.2CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;9-3-1-4(11)6-5(2-3)13-8(15-12)7(10)14-6;9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H;1-2H,12H2,(H,13,15);1-2H,(H,11,13)(H,12,14);7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;6H,2-5H2,1H3;2*1H4;;;1-2H2
InChIKeyFHFFQAKJAQDXLD-UHFFFAOYSA-N
XLogP24.38
TPSA516.72 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds10
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002998.47
LogP ≤ 524.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158031368?
The IUPAC name of CID 158031368 (CID 158031368) is not available.
What is the SMILES notation for CID 158031368?
The canonical SMILES for CID 158031368 is C.C.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NN.NNc1nc2cc(Br)cc(F)c2nc1Cl.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=P(Cl)(Cl)Cl.O=c1[nH]c2cc(Br)cc(F)c2[nH]c1=O.
What is the InChIKey of CID 158031368?
The InChIKey is FHFFQAKJAQDXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6.C9H3BrClFN4.C8H2BrCl2FN2.C8H5BrClFN4.C8H4BrFN2O2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C6H10O4.C5H12N2.2CH4.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;9-3-1-4(11)6-5(2-3)13-8(15-12)7(10)14-6;9-3-1-4(10)6-5(2-3)11-7(13)8(14)12-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;;;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H;1-2H,12H2,(H,13,15);1-2H,(H,11,13)(H,12,14);7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;3-4H2,1-2H3;6H,2-5H2,1H3;2*1H4;;;1-2H2.
What are the key properties of CID 158031368?
CID 158031368 has a molecular weight of 2998.47 g/mol, XLogP of 24.38, 10 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158031368 is sourced from PubChem (CID 158031368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).