CID 159838090

C54H52BBrCl2F2N6O6 — CID 159838090

IUPAC—
SMILESCN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N.CN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N.OB(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C27H25ClFN3O2.C21H22BrN3O2.C6H5BClFO2/c1-32-25(30)31-27(34-32)16-26(10-4-7-17-5-2-3-6-19(17)15-26)33-24-9-8-18(13-23(24)27)20-11-21(28)14-22(29)12-20;1-25-19(23)24-21(27-25)13-20(26-18-9-8-16(22)11-17(18)21)10-4-7-14-5-2-3-6-15(14)12-20;8-5-1-4(7(10)11)2-6(9)3-5/h2-3,5-6,8-9,11-14H,4,7,10,15-16H2,1H3,(H2,30,31);2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,23,24);1-3,10-11H
InChIKeyNOIKSOAUOCSYJJ-UHFFFAOYSA-N
MW1080.66 g/mol
LogP9.64
Rot. Bonds2

About CID 159838090

CID 159838090 (PubChem CID 159838090) has the molecular formula C54H52BBrCl2F2N6O6 and a molecular weight of 1080.66 g/mol.

Molecular Properties

Compound NameCID 159838090
PubChem CID159838090
Molecular FormulaC54H52BBrCl2F2N6O6
Molecular Weight1080.66 g/mol
Exact Mass1078.26
IUPAC Name—
SMILESCN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N.CN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N.OB(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C27H25ClFN3O2.C21H22BrN3O2.C6H5BClFO2/c1-32-25(30)31-27(34-32)16-26(10-4-7-17-5-2-3-6-19(17)15-26)33-24-9-8-18(13-23(24)27)20-11-21(28)14-22(29)12-20;1-25-19(23)24-21(27-25)13-20(26-18-9-8-16(22)11-17(18)21)10-4-7-14-5-2-3-6-15(14)12-20;8-5-1-4(7(10)11)2-6(9)3-5/h2-3,5-6,8-9,11-14H,4,7,10,15-16H2,1H3,(H2,30,31);2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,23,24);1-3,10-11H
InChIKeyNOIKSOAUOCSYJJ-UHFFFAOYSA-N
XLogP9.64
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.66
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159838090?
The IUPAC name of CID 159838090 (CID 159838090) is not available.
What is the SMILES notation for CID 159838090?
The canonical SMILES for CID 159838090 is CN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N.CN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(Br)cc32)N=C1N.OB(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of CID 159838090?
The InChIKey is NOIKSOAUOCSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2.C21H22BrN3O2.C6H5BClFO2/c1-32-25(30)31-27(34-32)16-26(10-4-7-17-5-2-3-6-19(17)15-26)33-24-9-8-18(13-23(24)27)20-11-21(28)14-22(29)12-20;1-25-19(23)24-21(27-25)13-20(26-18-9-8-16(22)11-17(18)21)10-4-7-14-5-2-3-6-15(14)12-20;8-5-1-4(7(10)11)2-6(9)3-5/h2-3,5-6,8-9,11-14H,4,7,10,15-16H2,1H3,(H2,30,31);2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,23,24);1-3,10-11H.
What are the key properties of CID 159838090?
CID 159838090 has a molecular weight of 1080.66 g/mol, XLogP of 9.64, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159838090 is sourced from PubChem (CID 159838090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).