CID 164727959

C50H55BF3IrN2O2- — CID 164727959

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1B1c2cc3ccccc3[c-]c2-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23.[Ir]
InChIInChI=1S/C37H31BF3N2.C13H24O2.Ir/c1-22-9-8-10-23(2)32(22)38-31-20-28-12-7-6-11-27(28)19-30(31)33-35-29(17-18-42-33)24(3)34(43(35)38)26-15-13-25(14-16-26)21-36(4,5)37(39,40)41;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-18,20H,21H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVWWNQOAZUSNHCK-DZTQYQPZSA-N
MW976.02 g/mol
LogP12.21
Rot. Bonds11

About CID 164727959

CID 164727959 (PubChem CID 164727959) has the molecular formula C50H55BF3IrN2O2- and a molecular weight of 976.02 g/mol.

Molecular Properties

Compound NameCID 164727959
PubChem CID164727959
Molecular FormulaC50H55BF3IrN2O2-
Molecular Weight976.02 g/mol
Exact Mass976.39
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1B1c2cc3ccccc3[c-]c2-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23.[Ir]
InChIInChI=1S/C37H31BF3N2.C13H24O2.Ir/c1-22-9-8-10-23(2)32(22)38-31-20-28-12-7-6-11-27(28)19-30(31)33-35-29(17-18-42-33)24(3)34(43(35)38)26-15-13-25(14-16-26)21-36(4,5)37(39,40)41;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-18,20H,21H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVWWNQOAZUSNHCK-DZTQYQPZSA-N
XLogP12.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.02
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 177109335
CID 177109335
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703080
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703185
12-(2,6-dimethylphenyl)-14-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-13,15,19-triaza-12-borapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,14,16(20),17-nonaene
CID 164728013
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]selenopheno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]pyridine;iridium
CID 165160773
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-phenylphenyl)thieno[2,3-c]pyridine;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine);pentakis(iridium)
CID 163452672
CID 168721234
CID 168721234
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[7-(3,3,3-trifluoro-2,2-dimethylpropyl)dibenzofuran-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660693
CID 176881036
CID 176881036
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-3-propan-2-yl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703030

Frequently Asked Questions

What is the IUPAC name of CID 164727959?
The IUPAC name of CID 164727959 (CID 164727959) is not available.
What is the SMILES notation for CID 164727959?
The canonical SMILES for CID 164727959 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1B1c2cc3ccccc3[c-]c2-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)n1c23.[Ir].
What is the InChIKey of CID 164727959?
The InChIKey is VWWNQOAZUSNHCK-DZTQYQPZSA-N. The full InChI is InChI=1S/C37H31BF3N2.C13H24O2.Ir/c1-22-9-8-10-23(2)32(22)38-31-20-28-12-7-6-11-27(28)19-30(31)33-35-29(17-18-42-33)24(3)34(43(35)38)26-15-13-25(14-16-26)21-36(4,5)37(39,40)41;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-18,20H,21H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164727959?
CID 164727959 has a molecular weight of 976.02 g/mol, XLogP of 12.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164727959 is sourced from PubChem (CID 164727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).