CID 158686785

C32H29BCl3F6N8O4 — CID 158686785

IUPAC—
SMILESCOc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2.COc1ncc(C(F)(F)F)cc1O[B]O.Clc1cc2c(nc1Cl)N[C@H]1CCN2C1
InChIInChI=1S/C16H14ClF3N4O.C9H9Cl2N3.C7H6BF3NO3/c1-25-15-10(4-8(6-21-15)16(18,19)20)13-11(17)5-12-14(23-13)22-9-2-3-24(12)7-9;10-6-3-7-9(13-8(6)11)12-5-1-2-14(7)4-5;1-14-6-5(15-8-13)2-4(3-12-6)7(9,10)11/h4-6,9H,2-3,7H2,1H3,(H,22,23);3,5H,1-2,4H2,(H,12,13);2-3,13H,1H3/t9-;5-;/m00./s1
InChIKeyUZQWJXHANDPQEW-VZSHSMSCSA-N
MW820.79 g/mol
LogP7.24
Rot. Bonds5

About CID 158686785

CID 158686785 (PubChem CID 158686785) has the molecular formula C32H29BCl3F6N8O4 and a molecular weight of 820.79 g/mol.

Molecular Properties

Compound NameCID 158686785
PubChem CID158686785
Molecular FormulaC32H29BCl3F6N8O4
Molecular Weight820.79 g/mol
Exact Mass819.14
IUPAC Name—
SMILESCOc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2.COc1ncc(C(F)(F)F)cc1O[B]O.Clc1cc2c(nc1Cl)N[C@H]1CCN2C1
InChIInChI=1S/C16H14ClF3N4O.C9H9Cl2N3.C7H6BF3NO3/c1-25-15-10(4-8(6-21-15)16(18,19)20)13-11(17)5-12-14(23-13)22-9-2-3-24(12)7-9;10-6-3-7-9(13-8(6)11)12-5-1-2-14(7)4-5;1-14-6-5(15-8-13)2-4(3-12-6)7(9,10)11/h4-6,9H,2-3,7H2,1H3,(H,22,23);3,5H,1-2,4H2,(H,12,13);2-3,13H,1H3/t9-;5-;/m00./s1
InChIKeyUZQWJXHANDPQEW-VZSHSMSCSA-N
XLogP7.24
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158686785?
The IUPAC name of CID 158686785 (CID 158686785) is not available.
What is the SMILES notation for CID 158686785?
The canonical SMILES for CID 158686785 is COc1ncc(C(F)(F)F)cc1-c1nc2c(cc1Cl)N1CC[C@@H](C1)N2.COc1ncc(C(F)(F)F)cc1O[B]O.Clc1cc2c(nc1Cl)N[C@H]1CCN2C1.
What is the InChIKey of CID 158686785?
The InChIKey is UZQWJXHANDPQEW-VZSHSMSCSA-N. The full InChI is InChI=1S/C16H14ClF3N4O.C9H9Cl2N3.C7H6BF3NO3/c1-25-15-10(4-8(6-21-15)16(18,19)20)13-11(17)5-12-14(23-13)22-9-2-3-24(12)7-9;10-6-3-7-9(13-8(6)11)12-5-1-2-14(7)4-5;1-14-6-5(15-8-13)2-4(3-12-6)7(9,10)11/h4-6,9H,2-3,7H2,1H3,(H,22,23);3,5H,1-2,4H2,(H,12,13);2-3,13H,1H3/t9-;5-;/m00./s1.
What are the key properties of CID 158686785?
CID 158686785 has a molecular weight of 820.79 g/mol, XLogP of 7.24, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158686785 is sourced from PubChem (CID 158686785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).