CID 157326917

C76H84BCl8F14N6O17 — CID 157326917

IUPAC—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.Oc1ccccc1.[B]
InChIInChI=1S/C31H37N3O6.C22H31N3O3.2C7H5ClO2.C6H6O.C3Cl6O3.B.7F2/c1-5-29-14-9-16-34-17-15-30(25(29)34)23-13-12-22(38-4)18-24(23)33(3)26(30)31(37,27(29)39-20(2)35)19-32-28(36)40-21-10-7-6-8-11-21;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*8-7(9)10-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;4-2(5,6)11-1(10)12-3(7,8)9;;7*1-2/h6-14,18,25-27,37H,5,15-17,19H2,1-4H3,(H,32,36);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-5H;1-5,7H;;;;;;;;;/t25-,26+,27+,29+,30+,31-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;/m00............/s1
InChIKeyHUGYPXWRQXDBAG-ZGYPIHRISA-N
MW1913.94 g/mol
LogP19.65
Rot. Bonds11

About CID 157326917

CID 157326917 (PubChem CID 157326917) has the molecular formula C76H84BCl8F14N6O17 and a molecular weight of 1913.94 g/mol.

Molecular Properties

Compound NameCID 157326917
PubChem CID157326917
Molecular FormulaC76H84BCl8F14N6O17
Molecular Weight1913.94 g/mol
Exact Mass1909.33
IUPAC Name—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.Oc1ccccc1.[B]
InChIInChI=1S/C31H37N3O6.C22H31N3O3.2C7H5ClO2.C6H6O.C3Cl6O3.B.7F2/c1-5-29-14-9-16-34-17-15-30(25(29)34)23-13-12-22(38-4)18-24(23)33(3)26(30)31(37,27(29)39-20(2)35)19-32-28(36)40-21-10-7-6-8-11-21;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*8-7(9)10-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;4-2(5,6)11-1(10)12-3(7,8)9;;7*1-2/h6-14,18,25-27,37H,5,15-17,19H2,1-4H3,(H,32,36);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-5H;1-5,7H;;;;;;;;;/t25-,26+,27+,29+,30+,31-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;/m00............/s1
InChIKeyHUGYPXWRQXDBAG-ZGYPIHRISA-N
XLogP19.65
TPSA291.12 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001913.94
LogP ≤ 519.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157326917?
The IUPAC name of CID 157326917 (CID 157326917) is not available.
What is the SMILES notation for CID 157326917?
The canonical SMILES for CID 157326917 is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)Oc1ccccc1.O=C(Cl)Oc1ccccc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.Oc1ccccc1.[B].
What is the InChIKey of CID 157326917?
The InChIKey is HUGYPXWRQXDBAG-ZGYPIHRISA-N. The full InChI is InChI=1S/C31H37N3O6.C22H31N3O3.2C7H5ClO2.C6H6O.C3Cl6O3.B.7F2/c1-5-29-14-9-16-34-17-15-30(25(29)34)23-13-12-22(38-4)18-24(23)33(3)26(30)31(37,27(29)39-20(2)35)19-32-28(36)40-21-10-7-6-8-11-21;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*8-7(9)10-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;4-2(5,6)11-1(10)12-3(7,8)9;;7*1-2/h6-14,18,25-27,37H,5,15-17,19H2,1-4H3,(H,32,36);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-5H;1-5,7H;;;;;;;;;/t25-,26+,27+,29+,30+,31-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;/m00............/s1.
What are the key properties of CID 157326917?
CID 157326917 has a molecular weight of 1913.94 g/mol, XLogP of 19.65, 11 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157326917 is sourced from PubChem (CID 157326917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).