CID 159334736

C125H125B2Br2Cl2F5N14O24P — CID 159334736

IUPAC—
SMILESCC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.[2H][B]P
InChIInChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.C19H17BrFNO3.C5H4ClN3O2.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;6-3-1-2-8-5(7)4(3)9(10)11;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-2H,(H2,7,8);1H3;1H,2H2/i;;;;;;;1D
InChIKeyBPCVBPDPMATAHP-YKGPXHCOSA-N
MW2586.76 g/mol
LogP23.23
Rot. Bonds23

About CID 159334736

CID 159334736 (PubChem CID 159334736) has the molecular formula C125H125B2Br2Cl2F5N14O24P and a molecular weight of 2586.76 g/mol.

Molecular Properties

Compound NameCID 159334736
PubChem CID159334736
Molecular FormulaC125H125B2Br2Cl2F5N14O24P
Molecular Weight2586.76 g/mol
Exact Mass2582.66
IUPAC Name—
SMILESCC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.[2H][B]P
InChIInChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.C19H17BrFNO3.C5H4ClN3O2.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;6-3-1-2-8-5(7)4(3)9(10)11;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-2H,(H2,7,8);1H3;1H,2H2/i;;;;;;;1D
InChIKeyBPCVBPDPMATAHP-YKGPXHCOSA-N
XLogP23.23
TPSA511.39 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002586.76
LogP ≤ 523.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159334736?
The IUPAC name of CID 159334736 (CID 159334736) is not available.
What is the SMILES notation for CID 159334736?
The canonical SMILES for CID 159334736 is CC(=O)Cl.CC(=O)OCc1c(-c2ccnc(N)c2N)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(-c2ccnc(N)c2[N+](=O)[O-])cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.CCc1c(Br)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.Nc1nccc(Cl)c1[N+](=O)[O-].O=C1c2c(F)cc(C3CC3)cc2OCCN1c1cccc(Br)c1CO.[2H][B]P.
What is the InChIKey of CID 159334736?
The InChIKey is BPCVBPDPMATAHP-YKGPXHCOSA-N. The full InChI is InChI=1S/C27H31BFNO6.C26H23FN4O6.C26H25FN4O4.C20H19BrFNO2.C19H17BrFNO3.C5H4ClN3O2.C2H3ClO.BH3P/c1-16(31)34-15-19-20(28-35-26(2,3)27(4,5)36-28)7-6-8-22(19)30-11-12-33-23-14-18(17-9-10-17)13-21(29)24(23)25(30)32;1-14(32)37-13-19-17(18-7-8-29-25(28)24(18)31(34)35)3-2-4-21(19)30-9-10-36-22-12-16(15-5-6-15)11-20(27)23(22)26(30)33;1-14(32)35-13-19-17(18-7-8-30-25(29)24(18)28)3-2-4-21(19)31-9-10-34-22-12-16(15-5-6-15)11-20(27)23(22)26(31)33;1-2-14-15(21)4-3-5-17(14)23-8-9-25-18-11-13(12-6-7-12)10-16(22)19(18)20(23)24;20-14-2-1-3-16(13(14)10-23)22-6-7-25-17-9-12(11-4-5-11)8-15(21)18(17)19(22)24;6-3-1-2-8-5(7)4(3)9(10)11;1-2(3)4;1-2/h6-8,13-14,17H,9-12,15H2,1-5H3;2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3,(H2,28,29);2-4,7-8,11-12,15H,5-6,9-10,13,28H2,1H3,(H2,29,30);3-5,10-12H,2,6-9H2,1H3;1-3,8-9,11,23H,4-7,10H2;1-2H,(H2,7,8);1H3;1H,2H2/i;;;;;;;1D.
What are the key properties of CID 159334736?
CID 159334736 has a molecular weight of 2586.76 g/mol, XLogP of 23.23, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159334736 is sourced from PubChem (CID 159334736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).