CID 160847625

C50H48BBrF6N8O6 — CID 160847625

IUPAC—
SMILESCN1C(=O)C2(CC3(CCCC(C(F)(F)F)C3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCC(C(F)(F)F)C4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C25H23F3N4O2.C18H19BrF3N3O2.C7H6BNO2/c1-30-18-7-3-5-15(11-18)16-8-9-20-19(12-16)24(21(33)32(2)22(29)31-24)14-23(34-20)10-4-6-17(13-23)25(26,27)28;1-25-14(26)17(24-15(25)23)9-16(6-2-3-10(8-16)18(20,21)22)27-13-5-4-11(19)7-12(13)17;1-9-7-4-2-3-6(5-7)8(10)11/h3,5,7-9,11-12,17H,4,6,10,13-14H2,2H3,(H2,29,31);4-5,7,10H,2-3,6,8-9H2,1H3,(H2,23,24);2-5,10-11H
InChIKeySIVRFGYNXZXACG-UHFFFAOYSA-N
MW1061.69 g/mol
LogP8.78
Rot. Bonds2

About CID 160847625

CID 160847625 (PubChem CID 160847625) has the molecular formula C50H48BBrF6N8O6 and a molecular weight of 1061.69 g/mol.

Molecular Properties

Compound NameCID 160847625
PubChem CID160847625
Molecular FormulaC50H48BBrF6N8O6
Molecular Weight1061.69 g/mol
Exact Mass1060.29
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCCC(C(F)(F)F)C3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCC(C(F)(F)F)C4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C25H23F3N4O2.C18H19BrF3N3O2.C7H6BNO2/c1-30-18-7-3-5-15(11-18)16-8-9-20-19(12-16)24(21(33)32(2)22(29)31-24)14-23(34-20)10-4-6-17(13-23)25(26,27)28;1-25-14(26)17(24-15(25)23)9-16(6-2-3-10(8-16)18(20,21)22)27-13-5-4-11(19)7-12(13)17;1-9-7-4-2-3-6(5-7)8(10)11/h3,5,7-9,11-12,17H,4,6,10,13-14H2,2H3,(H2,29,31);4-5,7,10H,2-3,6,8-9H2,1H3,(H2,23,24);2-5,10-11H
InChIKeySIVRFGYNXZXACG-UHFFFAOYSA-N
XLogP8.78
TPSA185.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.69
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 160847625?
The IUPAC name of CID 160847625 (CID 160847625) is not available.
What is the SMILES notation for CID 160847625?
The canonical SMILES for CID 160847625 is CN1C(=O)C2(CC3(CCCC(C(F)(F)F)C3)Oc3ccc(Br)cc32)N=C1N.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC4(CCCC(C(F)(F)F)C4)O3)N=C(N)N(C)C2=O)c1.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of CID 160847625?
The InChIKey is SIVRFGYNXZXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2.C18H19BrF3N3O2.C7H6BNO2/c1-30-18-7-3-5-15(11-18)16-8-9-20-19(12-16)24(21(33)32(2)22(29)31-24)14-23(34-20)10-4-6-17(13-23)25(26,27)28;1-25-14(26)17(24-15(25)23)9-16(6-2-3-10(8-16)18(20,21)22)27-13-5-4-11(19)7-12(13)17;1-9-7-4-2-3-6(5-7)8(10)11/h3,5,7-9,11-12,17H,4,6,10,13-14H2,2H3,(H2,29,31);4-5,7,10H,2-3,6,8-9H2,1H3,(H2,23,24);2-5,10-11H.
What are the key properties of CID 160847625?
CID 160847625 has a molecular weight of 1061.69 g/mol, XLogP of 8.78, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160847625 is sourced from PubChem (CID 160847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).