CID 159454834

C111H129B4ClF2N25O15 — CID 159454834

IUPAC—
SMILESCB(O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CB(O)N1CCC(c2ccc(N)nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H38BFN7O5.C36H38FN7O4.C16H21BClN5O2.C11H14BN3O3.C11H18BN3O/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-21(45)48-20-27-26(7-6-8-31(27)44-35(47)33-24(19-40-44)15-25(16-28(33)37)36(2,3)4)29-17-30(34(46)43(5)42-29)41-32-10-9-23(18-39-32)22-11-13-38-14-12-22;1-17(25)23-7-5-11(6-8-23)12-3-4-15(19-10-12)20-13-9-14(18)21-22(2)16(13)24;1-12(16)14-6-4-9(5-7-14)10-2-3-11(13-8-10)15(17)18;1-12(16)15-6-4-9(5-7-15)10-2-3-11(13)14-8-10/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);6-10,15-19,22,38H,11-14,20H2,1-5H3,(H,39,41);3-4,9-11,25H,5-8H2,1-2H3,(H,19,20);2-4,8,16H,5-7H2,1H3;2-3,8-9,16H,4-7H2,1H3,(H2,13,14)
InChIKeySSSBRYTYZKYHGR-UHFFFAOYSA-N
MW2170.11 g/mol
LogP14.03
Rot. Bonds25

About CID 159454834

CID 159454834 (PubChem CID 159454834) has the molecular formula C111H129B4ClF2N25O15 and a molecular weight of 2170.11 g/mol.

Molecular Properties

Compound NameCID 159454834
PubChem CID159454834
Molecular FormulaC111H129B4ClF2N25O15
Molecular Weight2170.11 g/mol
Exact Mass2169.01
IUPAC Name—
SMILESCB(O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CB(O)N1CCC(c2ccc(N)nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C37H38BFN7O5.C36H38FN7O4.C16H21BClN5O2.C11H14BN3O3.C11H18BN3O/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-21(45)48-20-27-26(7-6-8-31(27)44-35(47)33-24(19-40-44)15-25(16-28(33)37)36(2,3)4)29-17-30(34(46)43(5)42-29)41-32-10-9-23(18-39-32)22-11-13-38-14-12-22;1-17(25)23-7-5-11(6-8-23)12-3-4-15(19-10-12)20-13-9-14(18)21-22(2)16(13)24;1-12(16)14-6-4-9(5-7-14)10-2-3-11(13-8-10)15(17)18;1-12(16)15-6-4-9(5-7-15)10-2-3-11(13)14-8-10/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);6-10,15-19,22,38H,11-14,20H2,1-5H3,(H,39,41);3-4,9-11,25H,5-8H2,1-2H3,(H,19,20);2-4,8,16H,5-7H2,1H3;2-3,8-9,16H,4-7H2,1H3,(H2,13,14)
InChIKeySSSBRYTYZKYHGR-UHFFFAOYSA-N
XLogP14.03
TPSA499.50 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002170.11
LogP ≤ 514.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 159454834?
The IUPAC name of CID 159454834 (CID 159454834) is not available.
What is the SMILES notation for CID 159454834?
The canonical SMILES for CID 159454834 is CB(O)N1CC=C(c2ccc([N+](=O)[O-])nc2)CC1.CB(O)N1CCC(c2ccc(N)nc2)CC1.CB(O)N1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN([B]C=O)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of CID 159454834?
The InChIKey is SSSBRYTYZKYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BFN7O5.C36H38FN7O4.C16H21BClN5O2.C11H14BN3O3.C11H18BN3O/c1-22(48)51-20-28-27(7-6-8-32(28)46-36(50)34-25(19-41-46)15-26(16-29(34)39)37(2,3)4)30-17-31(35(49)44(5)43-30)42-33-10-9-24(18-40-33)23-11-13-45(14-12-23)38-21-47;1-21(45)48-20-27-26(7-6-8-31(27)44-35(47)33-24(19-40-44)15-25(16-28(33)37)36(2,3)4)29-17-30(34(46)43(5)42-29)41-32-10-9-23(18-39-32)22-11-13-38-14-12-22;1-17(25)23-7-5-11(6-8-23)12-3-4-15(19-10-12)20-13-9-14(18)21-22(2)16(13)24;1-12(16)14-6-4-9(5-7-14)10-2-3-11(13-8-10)15(17)18;1-12(16)15-6-4-9(5-7-15)10-2-3-11(13)14-8-10/h6-10,15-19,21,23H,11-14,20H2,1-5H3,(H,40,42);6-10,15-19,22,38H,11-14,20H2,1-5H3,(H,39,41);3-4,9-11,25H,5-8H2,1-2H3,(H,19,20);2-4,8,16H,5-7H2,1H3;2-3,8-9,16H,4-7H2,1H3,(H2,13,14).
What are the key properties of CID 159454834?
CID 159454834 has a molecular weight of 2170.11 g/mol, XLogP of 14.03, 25 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159454834 is sourced from PubChem (CID 159454834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).