CID 140826760

C40H38F3IrN4- — CID 140826760

IUPAC—
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]cc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1.[Ir]
InChIInChI=1S/C40H38F3N4.Ir/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27;/h9-12,14-18,20-22,25-26H,7-8,19H2,1-6H3;/q-1;
InChIKeyALJNODJVKPQCGY-UHFFFAOYSA-N
MW823.98 g/mol
LogP10.71
Rot. Bonds4

About CID 140826760

CID 140826760 (PubChem CID 140826760) has the molecular formula C40H38F3IrN4- and a molecular weight of 823.98 g/mol.

Molecular Properties

Compound NameCID 140826760
PubChem CID140826760
Molecular FormulaC40H38F3IrN4-
Molecular Weight823.98 g/mol
Exact Mass824.27
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]cc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1.[Ir]
InChIInChI=1S/C40H38F3N4.Ir/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27;/h9-12,14-18,20-22,25-26H,7-8,19H2,1-6H3;/q-1;
InChIKeyALJNODJVKPQCGY-UHFFFAOYSA-N
XLogP10.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.98
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1H-imidazo[4,5-c]pyridine
CID 25008437
1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1H-imidazo[4,5-b]pyridine
CID 25008615
3-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-3H-imidazo[4,5-c]pyridine
CID 25009651
3-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-3H-imidazo[4,5-b]pyridine
CID 25010196
1-methyl-2-[[(2R,4R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 51356571
1-methyl-2-[[(3R,4R)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 51357934
(S)-2-((3,3-dimethyl-4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 54580322
2-(2-Isopropylphenyl)-N-(4-(pyridin-3-yl)benzyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 60167860
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 60167932
N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 60167862
1-methyl-2-[[(3S,4S)-3-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 51353704

Frequently Asked Questions

What is the IUPAC name of CID 140826760?
The IUPAC name of CID 140826760 (CID 140826760) is not available.
What is the SMILES notation for CID 140826760?
The canonical SMILES for CID 140826760 is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4[c-]cc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1.[Ir].
What is the InChIKey of CID 140826760?
The InChIKey is ALJNODJVKPQCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N4.Ir/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27;/h9-12,14-18,20-22,25-26H,7-8,19H2,1-6H3;/q-1;.
What are the key properties of CID 140826760?
CID 140826760 has a molecular weight of 823.98 g/mol, XLogP of 10.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140826760 is sourced from PubChem (CID 140826760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).