CID 165008963

C76H79BF6N12NaO12 — CID 165008963

IUPAC—
SMILESCOC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2ccncc2)C(=O)C(F)(F)F)c1.COC(=O)c1cccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.[B].[C-]#[N+]CCc1ccncc1.[H-].[Na+]
InChIInChI=1S/C26H25F3N4O4.C24H26N4O3.C8H8N2.C8H8O.C7H10N2.C2HF3O2.CO2.B.Na.H/c1-37-24(35)21-4-2-3-20(17-21)22(23(34)32-15-9-18-5-11-30-12-6-18)33(25(36)26(27,28)29)16-10-19-7-13-31-14-8-19;1-31-24(30)21-4-2-3-20(17-21)22(27-15-9-18-5-11-25-12-6-18)23(29)28-16-10-19-7-13-26-14-8-19;1-9-5-2-8-3-6-10-7-4-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;2-1-3;;;/h2-8,11-14,17,22H,9-10,15-16H2,1H3,(H,32,34);2-8,11-14,17,22,27H,9-10,15-16H2,1H3,(H,28,29);3-4,6-7H,2,5H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;;/q;;;;;;;;+1;-1
InChIKeyJDQPYTUGBMOSQQ-UHFFFAOYSA-N
MW1500.33 g/mol
LogP6.51
Rot. Bonds25

About CID 165008963

CID 165008963 (PubChem CID 165008963) has the molecular formula C76H79BF6N12NaO12 and a molecular weight of 1500.33 g/mol.

Molecular Properties

Compound NameCID 165008963
PubChem CID165008963
Molecular FormulaC76H79BF6N12NaO12
Molecular Weight1500.33 g/mol
Exact Mass1499.58
IUPAC Name—
SMILESCOC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2ccncc2)C(=O)C(F)(F)F)c1.COC(=O)c1cccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.[B].[C-]#[N+]CCc1ccncc1.[H-].[Na+]
InChIInChI=1S/C26H25F3N4O4.C24H26N4O3.C8H8N2.C8H8O.C7H10N2.C2HF3O2.CO2.B.Na.H/c1-37-24(35)21-4-2-3-20(17-21)22(23(34)32-15-9-18-5-11-30-12-6-18)33(25(36)26(27,28)29)16-10-19-7-13-31-14-8-19;1-31-24(30)21-4-2-3-20(17-21)22(27-15-9-18-5-11-25-12-6-18)23(29)28-16-10-19-7-13-26-14-8-19;1-9-5-2-8-3-6-10-7-4-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;2-1-3;;;/h2-8,11-14,17,22H,9-10,15-16H2,1H3,(H,32,34);2-8,11-14,17,22,27H,9-10,15-16H2,1H3,(H,28,29);3-4,6-7H,2,5H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;;/q;;;;;;;;+1;-1
InChIKeyJDQPYTUGBMOSQQ-UHFFFAOYSA-N
XLogP6.51
TPSA339.37 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.33
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165008963?
The IUPAC name of CID 165008963 (CID 165008963) is not available.
What is the SMILES notation for CID 165008963?
The canonical SMILES for CID 165008963 is COC(=O)c1cccc(C(C(=O)NCCc2ccncc2)N(CCc2ccncc2)C(=O)C(F)(F)F)c1.COC(=O)c1cccc(C(NCCc2ccncc2)C(=O)NCCc2ccncc2)c1.Cc1cccc(C=O)c1.NCCc1cccnc1.O=C(O)C(F)(F)F.O=C=O.[B].[C-]#[N+]CCc1ccncc1.[H-].[Na+].
What is the InChIKey of CID 165008963?
The InChIKey is JDQPYTUGBMOSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4.C24H26N4O3.C8H8N2.C8H8O.C7H10N2.C2HF3O2.CO2.B.Na.H/c1-37-24(35)21-4-2-3-20(17-21)22(23(34)32-15-9-18-5-11-30-12-6-18)33(25(36)26(27,28)29)16-10-19-7-13-31-14-8-19;1-31-24(30)21-4-2-3-20(17-21)22(27-15-9-18-5-11-25-12-6-18)23(29)28-16-10-19-7-13-26-14-8-19;1-9-5-2-8-3-6-10-7-4-8;1-7-3-2-4-8(5-7)6-9;8-4-3-7-2-1-5-9-6-7;3-2(4,5)1(6)7;2-1-3;;;/h2-8,11-14,17,22H,9-10,15-16H2,1H3,(H,32,34);2-8,11-14,17,22,27H,9-10,15-16H2,1H3,(H,28,29);3-4,6-7H,2,5H2;2-6H,1H3;1-2,5-6H,3-4,8H2;(H,6,7);;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 165008963?
CID 165008963 has a molecular weight of 1500.33 g/mol, XLogP of 6.51, 25 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165008963 is sourced from PubChem (CID 165008963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).