CID 159307508

C47H61B2ClF6N11O6 — CID 159307508

IUPAC—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1.[B]
InChIInChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyIUURIMKLNAHSIG-XHVBLBEBSA-N
MW1047.14 g/mol
LogP6.07
Rot. Bonds8

About CID 159307508

CID 159307508 (PubChem CID 159307508) has the molecular formula C47H61B2ClF6N11O6 and a molecular weight of 1047.14 g/mol.

Molecular Properties

Compound NameCID 159307508
PubChem CID159307508
Molecular FormulaC47H61B2ClF6N11O6
Molecular Weight1047.14 g/mol
Exact Mass1046.46
IUPAC Name—
SMILESCN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1.[B]
InChIInChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;
InChIKeyIUURIMKLNAHSIG-XHVBLBEBSA-N
XLogP6.07
TPSA161.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.14
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159307508?
The IUPAC name of CID 159307508 (CID 159307508) is not available.
What is the SMILES notation for CID 159307508?
The canonical SMILES for CID 159307508 is CN(C)/C=N/c1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(N2CCOCC2)nc(N2CCOCC2)c1.Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)cn1.[B].
What is the InChIKey of CID 159307508?
The InChIKey is IUURIMKLNAHSIG-XHVBLBEBSA-N. The full InChI is InChI=1S/C19H22F3N5O2.C15H21BF3N3O2.C13H18ClN3O2.B/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27;1-13(2)14(3,4)24-16(23-13)11-8-20-12(21-9-22(5)6)7-10(11)15(17,18)19;14-11-9-12(16-1-5-18-6-2-16)15-13(10-11)17-3-7-19-8-4-17;/h9-12H,1-8H2,(H2,23,24);7-9H,1-6H3;9-10H,1-8H2;/b;21-9+;;.
What are the key properties of CID 159307508?
CID 159307508 has a molecular weight of 1047.14 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159307508 is sourced from PubChem (CID 159307508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).