CID 172935028

C42H61F9N12O — CID 172935028

IUPAC—
SMILESC.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N#Cc1cnccc1C(F)(F)F.N/N=C(\N)c1cnccc1C(F)(F)F.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.C7H3F3N2.CH4.H4N2.8H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;8-7(9,10)6-1-2-12-4-5(6)3-11;;1-2;;;;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1-2,4H;1H4;1-2H2;8*1H/i;;;;;;7*1+2T;1+2
InChIKeyDYCLKTWKWUTJFE-DMRJGWQKSA-N
MW951.14 g/mol
LogP11.37
Rot. Bonds6

About CID 172935028

CID 172935028 (PubChem CID 172935028) has the molecular formula C42H61F9N12O and a molecular weight of 951.14 g/mol.

Molecular Properties

Compound NameCID 172935028
PubChem CID172935028
Molecular FormulaC42H61F9N12O
Molecular Weight951.14 g/mol
Exact Mass950.62
IUPAC Name—
SMILESC.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N#Cc1cnccc1C(F)(F)F.N/N=C(\N)c1cnccc1C(F)(F)F.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.C7H3F3N2.CH4.H4N2.8H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;8-7(9,10)6-1-2-12-4-5(6)3-11;;1-2;;;;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1-2,4H;1H4;1-2H2;8*1H/i;;;;;;7*1+2T;1+2
InChIKeyDYCLKTWKWUTJFE-DMRJGWQKSA-N
XLogP11.37
TPSA237.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.14
LogP ≤ 511.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172935028?
The IUPAC name of CID 172935028 (CID 172935028) is not available.
What is the SMILES notation for CID 172935028?
The canonical SMILES for CID 172935028 is C.CC(C)c1ccc(-c2n[nH]c(-c3cnccc3C(F)(F)F)n2)cc1.CC(C)c1ccc(C=O)cc1.N#Cc1cnccc1C(F)(F)F.N/N=C(\N)c1cnccc1C(F)(F)F.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 172935028?
The InChIKey is DYCLKTWKWUTJFE-DMRJGWQKSA-N. The full InChI is InChI=1S/C17H15F3N4.C10H12O.C7H7F3N4.C7H3F3N2.CH4.H4N2.8H2/c1-10(2)11-3-5-12(6-4-11)15-22-16(24-23-15)13-9-21-8-7-14(13)17(18,19)20;1-8(2)10-5-3-9(7-11)4-6-10;8-7(9,10)5-1-2-13-3-4(5)6(11)14-12;8-7(9,10)6-1-2-12-4-5(6)3-11;;1-2;;;;;;;;/h3-10H,1-2H3,(H,22,23,24);3-8H,1-2H3;1-3H,12H2,(H2,11,14);1-2,4H;1H4;1-2H2;8*1H/i;;;;;;7*1+2T;1+2.
What are the key properties of CID 172935028?
CID 172935028 has a molecular weight of 951.14 g/mol, XLogP of 11.37, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172935028 is sourced from PubChem (CID 172935028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).