CID 167575435

C42H50B9ClF4N12O4 — CID 167575435

IUPAC—
SMILESCc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.OB(O)c1ccnc(C(F)F)c1.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C21H24F2N6O.C15H20ClN5O.C6H6BF2NO2.B8/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3;1-9-8-22-6-5-21(9)13-7-12(16)17-15(18-13)14-10(2)19-20(4)11(14)3;8-6(9)5-3-4(7(11)12)1-2-10-5;1-6(2)8(5)7(3)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3;7,9H,5-6,8H2,1-4H3;1-3,6,11-12H;/t12-;9-;;/m11../s1
InChIKeyRDZXFHRQDLHVBH-AXOVFMLESA-N
MW995.69 g/mol
LogP2.74
Rot. Bonds10

About CID 167575435

CID 167575435 (PubChem CID 167575435) has the molecular formula C42H50B9ClF4N12O4 and a molecular weight of 995.69 g/mol.

Molecular Properties

Compound NameCID 167575435
PubChem CID167575435
Molecular FormulaC42H50B9ClF4N12O4
Molecular Weight995.69 g/mol
Exact Mass996.45
IUPAC Name—
SMILESCc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.OB(O)c1ccnc(C(F)F)c1.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C21H24F2N6O.C15H20ClN5O.C6H6BF2NO2.B8/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3;1-9-8-22-6-5-21(9)13-7-12(16)17-15(18-13)14-10(2)19-20(4)11(14)3;8-6(9)5-3-4(7(11)12)1-2-10-5;1-6(2)8(5)7(3)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3;7,9H,5-6,8H2,1-4H3;1-3,6,11-12H;/t12-;9-;;/m11../s1
InChIKeyRDZXFHRQDLHVBH-AXOVFMLESA-N
XLogP2.74
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.69
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 167575435?
The IUPAC name of CID 167575435 (CID 167575435) is not available.
What is the SMILES notation for CID 167575435?
The canonical SMILES for CID 167575435 is Cc1nn(C)c(C)c1-c1nc(-c2ccnc(C(F)F)c2)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1-c1nc(Cl)cc(N2CCOC[C@H]2C)n1.OB(O)c1ccnc(C(F)F)c1.[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 167575435?
The InChIKey is RDZXFHRQDLHVBH-AXOVFMLESA-N. The full InChI is InChI=1S/C21H24F2N6O.C15H20ClN5O.C6H6BF2NO2.B8/c1-12-11-30-8-7-29(12)18-10-16(15-5-6-24-17(9-15)20(22)23)25-21(26-18)19-13(2)27-28(4)14(19)3;1-9-8-22-6-5-21(9)13-7-12(16)17-15(18-13)14-10(2)19-20(4)11(14)3;8-6(9)5-3-4(7(11)12)1-2-10-5;1-6(2)8(5)7(3)4/h5-6,9-10,12,20H,7-8,11H2,1-4H3;7,9H,5-6,8H2,1-4H3;1-3,6,11-12H;/t12-;9-;;/m11../s1.
What are the key properties of CID 167575435?
CID 167575435 has a molecular weight of 995.69 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167575435 is sourced from PubChem (CID 167575435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).