CID 157067025

C61H11F15N22 — CID 157067025

IUPAC—
SMILESN#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F.N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.[2H][2H].[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.[H][2H].[H][H].[H][H]
InChIInChI=1S/C31H3F11N6.C18N12.C12F4N4.4H2/c1-8-9(4-43)20(33)23(36)15(19(8)32)10(5-44)13-14(11(6-45)16-24(37)28(41)31(48-3)29(42)25(16)38)17(13)30(47-2)18-26(39)21(34)12(7-46)22(35)27(18)40;19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18;13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20;;;;/h1H3;;;4*1H/i;;;1+1D;1+1;;
InChIKeyABZMXVCLZNLNKT-JWSWOOQSSA-N
MW1339.90 g/mol
LogP10.79
Rot. Bonds3

About CID 157067025

CID 157067025 (PubChem CID 157067025) has the molecular formula C61H11F15N22 and a molecular weight of 1339.90 g/mol.

Molecular Properties

Compound NameCID 157067025
PubChem CID157067025
Molecular FormulaC61H11F15N22
Molecular Weight1339.90 g/mol
Exact Mass1339.15
IUPAC Name—
SMILESN#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F.N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.[2H][2H].[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.[H][2H].[H][H].[H][H]
InChIInChI=1S/C31H3F11N6.C18N12.C12F4N4.4H2/c1-8-9(4-43)20(33)23(36)15(19(8)32)10(5-44)13-14(11(6-45)16-24(37)28(41)31(48-3)29(42)25(16)38)17(13)30(47-2)18-26(39)21(34)12(7-46)22(35)27(18)40;19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18;13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20;;;;/h1H3;;;4*1H/i;;;1+1D;1+1;;
InChIKeyABZMXVCLZNLNKT-JWSWOOQSSA-N
XLogP10.79
TPSA419.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.90
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 157067025 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157067025?
The IUPAC name of CID 157067025 (CID 157067025) is not available.
What is the SMILES notation for CID 157067025?
The canonical SMILES for CID 157067025 is N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F.N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.[2H][2H].[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(C)c(C#N)c(F)c2F)C1=C(C#N)c1c(F)c(F)c([N+]#[C-])c(F)c1F)c1c(F)c(F)c(C#N)c(F)c1F.[H][2H].[H][H].[H][H].
What is the InChIKey of CID 157067025?
The InChIKey is ABZMXVCLZNLNKT-JWSWOOQSSA-N. The full InChI is InChI=1S/C31H3F11N6.C18N12.C12F4N4.4H2/c1-8-9(4-43)20(33)23(36)15(19(8)32)10(5-44)13-14(11(6-45)16-24(37)28(41)31(48-3)29(42)25(16)38)17(13)30(47-2)18-26(39)21(34)12(7-46)22(35)27(18)40;19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18;13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20;;;;/h1H3;;;4*1H/i;;;1+1D;1+1;;.
What are the key properties of CID 157067025?
CID 157067025 has a molecular weight of 1339.90 g/mol, XLogP of 10.79, 3 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157067025 is sourced from PubChem (CID 157067025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).