CID 163839176

C78H81BF4N14NaO11 — CID 163839176

IUPAC—
SMILESC.CC(=O)O.CC(=O)OOC(C)=O.CCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N.C4H6O4.C2H3BO2.C2H4O2.CH4.Na/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2;1-2H3;1H3;1H3,(H,3,4);1H4;/q;;;;;-1;;;+1
InChIKeyUOLCZDSOZQJPML-UHFFFAOYSA-N
MW1500.39 g/mol
LogP10.99
Rot. Bonds11

About CID 163839176

CID 163839176 (PubChem CID 163839176) has the molecular formula C78H81BF4N14NaO11 and a molecular weight of 1500.39 g/mol.

Molecular Properties

Compound NameCID 163839176
PubChem CID163839176
Molecular FormulaC78H81BF4N14NaO11
Molecular Weight1500.39 g/mol
Exact Mass1499.61
IUPAC Name—
SMILESC.CC(=O)O.CC(=O)OOC(C)=O.CCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N.C4H6O4.C2H3BO2.C2H4O2.CH4.Na/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2;1-2H3;1H3;1H3,(H,3,4);1H4;/q;;;;;-1;;;+1
InChIKeyUOLCZDSOZQJPML-UHFFFAOYSA-N
XLogP10.99
TPSA305.64 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.39
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163839176?
The IUPAC name of CID 163839176 (CID 163839176) is not available.
What is the SMILES notation for CID 163839176?
The canonical SMILES for CID 163839176 is C.CC(=O)O.CC(=O)OOC(C)=O.CCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C=O)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(CN2CCCC(F)(F)C2)cc1.FC1(F)CCCNC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 163839176?
The InChIKey is UOLCZDSOZQJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5.C21H18N4O2.C19H14N4O.C5H9F2N.C4H6O4.C2H3BO2.C2H4O2.CH4.Na/c1-17-28-22-8-7-21(19-9-12-27-13-10-19)29-23(22)31(17)20-5-3-18(4-6-20)15-30-14-2-11-24(25,26)16-30;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;1-13-21-18-7-6-17(15-8-10-20-11-9-15)22-19(18)23(13)16-4-2-14(12-24)3-5-16;6-5(7)2-1-3-8-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;;/h3-10,12-13H,2,11,14-16H2,1H3;4-13H,3H2,1-2H3;2-12H,1H3;8H,1-4H2;1-2H3;1H3;1H3,(H,3,4);1H4;/q;;;;;-1;;;+1.
What are the key properties of CID 163839176?
CID 163839176 has a molecular weight of 1500.39 g/mol, XLogP of 10.99, 11 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163839176 is sourced from PubChem (CID 163839176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).