CID 165110501

C31H140F2N4O — CID 165110501

IUPAC—
SMILES[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H]
InChIInChI=1S/C31H24F2N4O.58H2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,14-15,17,23H,12-13,16H2,1-2H3;58*1H/t17-,23-,31-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1........................................................../s1/i;57*1+2T;1+2
InChIKeyZWDROLSPODHYNZ-VZAUKKTESA-N
MW854.41 g/mol
LogP21.08
Rot. Bonds3

About CID 165110501

CID 165110501 (PubChem CID 165110501) has the molecular formula C31H140F2N4O and a molecular weight of 854.41 g/mol.

Molecular Properties

Compound NameCID 165110501
PubChem CID165110501
Molecular FormulaC31H140F2N4O
Molecular Weight854.41 g/mol
Exact Mass854.05
IUPAC Name—
SMILES[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H]
InChIInChI=1S/C31H24F2N4O.58H2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,14-15,17,23H,12-13,16H2,1-2H3;58*1H/t17-,23-,31-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1........................................................../s1/i;57*1+2T;1+2
InChIKeyZWDROLSPODHYNZ-VZAUKKTESA-N
XLogP21.08
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.41
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 165110501?
The IUPAC name of CID 165110501 (CID 165110501) is not available.
What is the SMILES notation for CID 165110501?
The canonical SMILES for CID 165110501 is [3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].
What is the InChIKey of CID 165110501?
The InChIKey is ZWDROLSPODHYNZ-VZAUKKTESA-N. The full InChI is InChI=1S/C31H24F2N4O.58H2/c1-17-23-13-12-21-27(20-9-4-6-10-24(20)33)36-30(37-29(21)31(23,2)15-26(34-3)28(17)38)22-14-18(16-32)35-25-11-7-5-8-19(22)25;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,14-15,17,23H,12-13,16H2,1-2H3;58*1H/t17-,23-,31-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1........................................................../s1/i;57*1+2T;1+2.
What are the key properties of CID 165110501?
CID 165110501 has a molecular weight of 854.41 g/mol, XLogP of 21.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165110501 is sourced from PubChem (CID 165110501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).