CID 160589748

C104H67F12Ir5N10-5 — CID 160589748

IUPAC—
SMILESCC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1ccc2nc3c4[c-]cc(F)cc4c4ccccc4n3c2c1)C(F)(F)F.CC(c1ccc2nc3c4[c-]cccc4c4ccccc4n3c2c1)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H13F4N2.C22H14F3N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-12(22(24,25)26)13-6-9-18-20(10-13)28-19-5-3-2-4-15(19)17-11-14(23)7-8-16(17)21(28)27-18;1-13(22(23,24)25)14-10-11-18-20(12-14)27-19-9-5-4-7-16(19)15-6-2-3-8-17(15)21(27)26-18;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-7,9-12H,1H3;2-7,9-13H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyXZBCGLDRTMBQBK-UHFFFAOYSA-N
MW2645.81 g/mol
LogP28.53
Rot. Bonds4

About CID 160589748

CID 160589748 (PubChem CID 160589748) has the molecular formula C104H67F12Ir5N10-5 and a molecular weight of 2645.81 g/mol.

Molecular Properties

Compound NameCID 160589748
PubChem CID160589748
Molecular FormulaC104H67F12Ir5N10-5
Molecular Weight2645.81 g/mol
Exact Mass2648.35
IUPAC Name—
SMILESCC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1ccc2nc3c4[c-]cc(F)cc4c4ccccc4n3c2c1)C(F)(F)F.CC(c1ccc2nc3c4[c-]cccc4c4ccccc4n3c2c1)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H13F4N2.C22H14F3N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-12(22(24,25)26)13-6-9-18-20(10-13)28-19-5-3-2-4-15(19)17-11-14(23)7-8-16(17)21(28)27-18;1-13(22(23,24)25)14-10-11-18-20(12-14)27-19-9-5-4-7-16(19)15-6-2-3-8-17(15)21(27)26-18;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-7,9-12H,1H3;2-7,9-13H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyXZBCGLDRTMBQBK-UHFFFAOYSA-N
XLogP28.53
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002645.81
LogP ≤ 528.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

13-(Trifluoromethyl)benzo[4,5]imidazo[1,2-a][1,10]phenanthroline
CID 139192824
8-[2-[3-Fluoro-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
CID 23391335
4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122666568
4-(3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrol-5-yl)-2-[[7-[[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-yl]amino]methyl]-1,5-naphthyridin-3-yl]methyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 123788773
13-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-2-[4-(2-pyridin-2-ylquinolin-4-yl)phenyl]fluoren-4-yl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
CID 134274450
3-Fluoro-7-[3-[1-[[1-fluoro-2-[7-[3-[5-fluoro-1-[[1-fluoro-2-[6-[3-[5-fluoro-1-[[1-fluoro-2-[5-[3-[5-fluoro-1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]benzimidazol-1-yl]cyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]cyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]cyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
CID 137391920
9-[4-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
CID 138700395
N-[8-[3-[3-[bis(8-fluoro-3-methylimidazo[2,1-a]isoquinolin-2-yl)amino]-5-tert-butylphenyl]-3-methylbutyl]-3-(2,2-dimethylpropyl)imidazo[2,1-a]isoquinolin-2-yl]-N-(2-tert-butylpyrimidin-5-yl)-3-(2,2-dimethylpropyl)-8-methylimidazo[2,1-a]isoquinolin-2-amine
CID 144497952
9-[5-[2,7-Bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-2-yl]-2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 146393908
3,6-Di(carbazol-9-yl)-9-[5-[3-(1,2-dihydrocarbazol-9-yl)-6-[3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-5-[6-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-5-(3-phenylcarbazol-9-yl)-2-pyridinyl]-6-phenylcarbazol-3-yl]-2-phenylcarbazol-9-yl]-2-pyridinyl]-7-phenylcarbazol-3-yl]carbazol-9-yl]carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazole
CID 146393952
3-[2-[3-[5-[1-[4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-3-pyridinyl]-3-methyl-6-pyrimidin-2-yl-2-[(1E)-2-pyrimidin-2-ylbuta-1,3-dienyl]indol-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393985
9-[6-[2,7-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-(4-phenyl-1,3,5-triazin-2-yl)carbazole
CID 146394085

Frequently Asked Questions

What is the IUPAC name of CID 160589748?
The IUPAC name of CID 160589748 (CID 160589748) is not available.
What is the SMILES notation for CID 160589748?
The canonical SMILES for CID 160589748 is CC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1ccc2nc3c4[c-]cc(F)cc4c4ccccc4n3c2c1)C(F)(F)F.CC(c1ccc2nc3c4[c-]cccc4c4ccccc4n3c2c1)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 160589748?
The InChIKey is XZBCGLDRTMBQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N2.C22H14F3N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-12(22(24,25)26)13-6-9-18-20(10-13)28-19-5-3-2-4-15(19)17-11-14(23)7-8-16(17)21(28)27-18;1-13(22(23,24)25)14-10-11-18-20(12-14)27-19-9-5-4-7-16(19)15-6-2-3-8-17(15)21(27)26-18;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-7,9-12H,1H3;2-7,9-13H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 160589748?
CID 160589748 has a molecular weight of 2645.81 g/mol, XLogP of 28.53, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160589748 is sourced from PubChem (CID 160589748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).