CID 157067025

C61H11F15N22 — CID 157067025

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 Name: CID 157067025
• PubChem CID: 157067025
• Molecular Formula: C61H11F15N22
• Molecular Weight: 1339.90 g/mol
• Exact Mass: 1339.15
• IUPAC Name: —
• SMILES: 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]
• InChI: 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
• InChIKey: ABZMXVCLZNLNKT-JWSWOOQSSA-N
• XLogP: 10.79
• TPSA: 419.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.90
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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'}

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).