CID 158857319

C118H135B3ClF12K4N20O7 — CID 158857319

IUPAC—
SMILESC.C.C.C#Cc1ccccc1C(CC)C(N)=O.CCC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K]
InChIInChI=1S/C29H32BF3N5O2.C29H28BF3N5O2.C28H32F3N5O.C17H16BClF3N4O.C12H13NO.3CH4.4K.2H/c2*1-2-23(27(34)40)24-6-4-3-5-21(24)9-12-26-25(29(31,32)33)17-35-28(37-26)36-22-10-7-19(8-11-22)20-13-15-38(16-14-20)30-18-39;1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;19-15-14(17(20,21)22)9-23-16(25-15)24-13-3-1-11(2-4-13)12-5-7-26(8-6-12)18-10-27;1-3-9-7-5-6-8-11(9)10(4-2)12(13)14;;;;;;;;;/h3-8,10-11,17-18,20,23H,2,9,12-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17-18,20,23H,2,13-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-4,9-10,12H,5-8H2,(H,23,24,25);1,5-8,10H,4H2,2H3,(H2,13,14);3*1H4;;;;;;/q;;;;;;;;;;2*+1;2*-1
InChIKeySIDWOSTTXSQZMX-UHFFFAOYSA-N
MW2397.77 g/mol
LogP15.98
Rot. Bonds36

About CID 158857319

CID 158857319 (PubChem CID 158857319) has the molecular formula C118H135B3ClF12K4N20O7 and a molecular weight of 2397.77 g/mol.

Molecular Properties

Compound NameCID 158857319
PubChem CID158857319
Molecular FormulaC118H135B3ClF12K4N20O7
Molecular Weight2397.77 g/mol
Exact Mass2395.91
IUPAC Name—
SMILESC.C.C.C#Cc1ccccc1C(CC)C(N)=O.CCC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K]
InChIInChI=1S/C29H32BF3N5O2.C29H28BF3N5O2.C28H32F3N5O.C17H16BClF3N4O.C12H13NO.3CH4.4K.2H/c2*1-2-23(27(34)40)24-6-4-3-5-21(24)9-12-26-25(29(31,32)33)17-35-28(37-26)36-22-10-7-19(8-11-22)20-13-15-38(16-14-20)30-18-39;1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;19-15-14(17(20,21)22)9-23-16(25-15)24-13-3-1-11(2-4-13)12-5-7-26(8-6-12)18-10-27;1-3-9-7-5-6-8-11(9)10(4-2)12(13)14;;;;;;;;;/h3-8,10-11,17-18,20,23H,2,9,12-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17-18,20,23H,2,13-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-4,9-10,12H,5-8H2,(H,23,24,25);1,5-8,10H,4H2,2H3,(H2,13,14);3*1H4;;;;;;/q;;;;;;;;;;2*+1;2*-1
InChIKeySIDWOSTTXSQZMX-UHFFFAOYSA-N
XLogP15.98
TPSA396.56 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002397.77
LogP ≤ 515.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158857319?
The IUPAC name of CID 158857319 (CID 158857319) is not available.
What is the SMILES notation for CID 158857319?
The canonical SMILES for CID 158857319 is C.C.C.C#Cc1ccccc1C(CC)C(N)=O.CCC(C(N)=O)c1ccccc1C#Cc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.CCC(C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[H-].[K+].[K+].[K][K].
What is the InChIKey of CID 158857319?
The InChIKey is SIDWOSTTXSQZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BF3N5O2.C29H28BF3N5O2.C28H32F3N5O.C17H16BClF3N4O.C12H13NO.3CH4.4K.2H/c2*1-2-23(27(34)40)24-6-4-3-5-21(24)9-12-26-25(29(31,32)33)17-35-28(37-26)36-22-10-7-19(8-11-22)20-13-15-38(16-14-20)30-18-39;1-2-22(26(32)37)23-6-4-3-5-20(23)9-12-25-24(28(29,30)31)17-34-27(36-25)35-21-10-7-18(8-11-21)19-13-15-33-16-14-19;19-15-14(17(20,21)22)9-23-16(25-15)24-13-3-1-11(2-4-13)12-5-7-26(8-6-12)18-10-27;1-3-9-7-5-6-8-11(9)10(4-2)12(13)14;;;;;;;;;/h3-8,10-11,17-18,20,23H,2,9,12-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17-18,20,23H,2,13-16H2,1H3,(H2,34,40)(H,35,36,37);3-8,10-11,17,19,22,33H,2,9,12-16H2,1H3,(H2,32,37)(H,34,35,36);1-4,9-10,12H,5-8H2,(H,23,24,25);1,5-8,10H,4H2,2H3,(H2,13,14);3*1H4;;;;;;/q;;;;;;;;;;2*+1;2*-1.
What are the key properties of CID 158857319?
CID 158857319 has a molecular weight of 2397.77 g/mol, XLogP of 15.98, 36 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158857319 is sourced from PubChem (CID 158857319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).