CID 163793470

C151H126F3Ir7N12O3P-10 — CID 163793470

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C18H13FN.2C18H14N.2C13H13N2.C13H12N.C12H9FN.C12H10N.C11H7NOP.C5H8O2.7Ir/c2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;;/h2*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q10*-1;;;;;;;;
InChIKeyMDYROVPHZXJVHH-UHFFFAOYSA-N
MW3590.24 g/mol
LogP35.40
Rot. Bonds11

About CID 163793470

CID 163793470 (PubChem CID 163793470) has the molecular formula C151H126F3Ir7N12O3P-10 and a molecular weight of 3590.24 g/mol.

Molecular Properties

Compound NameCID 163793470
PubChem CID163793470
Molecular FormulaC151H126F3Ir7N12O3P-10
Molecular Weight3590.24 g/mol
Exact Mass3593.72
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C18H13FN.2C18H14N.2C13H13N2.C13H12N.C12H9FN.C12H10N.C11H7NOP.C5H8O2.7Ir/c2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;;/h2*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q10*-1;;;;;;;;
InChIKeyMDYROVPHZXJVHH-UHFFFAOYSA-N
XLogP35.40
TPSA189.75 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003590.24
LogP ≤ 535.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze CID 163793470 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159014324
CID 159014324
CID 159328419
CID 159328419
CID 159114104
CID 159114104
CID 163628998
CID 163628998
CID 59865388
CID 59865388
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
CID 158094821
CID 158094821
CID 162695212
CID 162695212
CID 59865384
CID 59865384
CID 158642578
CID 158642578
CID 163549927
CID 163549927
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004

Frequently Asked Questions

What is the IUPAC name of CID 163793470?
The IUPAC name of CID 163793470 (CID 163793470) is not available.
What is the SMILES notation for CID 163793470?
The canonical SMILES for CID 163793470 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 163793470?
The InChIKey is MDYROVPHZXJVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13FN.2C18H14N.2C13H13N2.C13H12N.C12H9FN.C12H10N.C11H7NOP.C5H8O2.7Ir/c2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;;/h2*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;;/q10*-1;;;;;;;;.
What are the key properties of CID 163793470?
CID 163793470 has a molecular weight of 3590.24 g/mol, XLogP of 35.40, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163793470 is sourced from PubChem (CID 163793470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).