CID 155645235

C43H34F3IrN12-5 — CID 155645235

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C28H20F3N7.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyKCJBXWUQHSBXAY-UHFFFAOYSA-N
MW968.04 g/mol
LogP8.58
Rot. Bonds6

About CID 155645235

CID 155645235 (PubChem CID 155645235) has the molecular formula C43H34F3IrN12-5 and a molecular weight of 968.04 g/mol.

Molecular Properties

Compound NameCID 155645235
PubChem CID155645235
Molecular FormulaC43H34F3IrN12-5
Molecular Weight968.04 g/mol
Exact Mass968.26
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir]
InChIInChI=1S/C28H20F3N7.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyKCJBXWUQHSBXAY-UHFFFAOYSA-N
XLogP8.58
TPSA110.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.04
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

US10023570, Example 677
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4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline
CID 142464312
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-6-carbonitrile
CID 142464347
4-[6-Methyl-4-(3-pyrazol-1-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 10455626
(1S)-12,12,20-trimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18(23),19,21-undecaene
CID 57913981
(1S)-20-isocyano-12,12-dimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914047
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CID 59320196
3-[4-[6-[Fluoro-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]propanenitrile
CID 59320279
6-[Difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]-3-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]quinoline
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CID 59320391
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CID 59661210
3-methyl-4-{4-(quinolin-3-yl)-3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzonitrile
CID 67500172

Frequently Asked Questions

What is the IUPAC name of CID 155645235?
The IUPAC name of CID 155645235 (CID 155645235) is not available.
What is the SMILES notation for CID 155645235?
The canonical SMILES for CID 155645235 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.[Ir].
What is the InChIKey of CID 155645235?
The InChIKey is KCJBXWUQHSBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N7.C15H14N5.Ir/c1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h4-7,9-15H,1-3H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of CID 155645235?
CID 155645235 has a molecular weight of 968.04 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645235 is sourced from PubChem (CID 155645235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).