CID 162485824

C38H30IrN2S-2 — CID 162485824

IUPAC—
SMILESCc1ccc(-c2[c-]cc3c(c2)Sc2c(C)cccc2-c2ccccc2-3)nc1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
InChIInChI=1S/C25H18NS.C13H12N.Ir/c1-16-10-13-23(26-15-16)18-11-12-21-19-7-3-4-8-20(19)22-9-5-6-17(2)25(22)27-24(21)14-18;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h3-10,12-15H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeySWGBGUVGURLLRJ-UHFFFAOYSA-N
MW738.96 g/mol
LogP10.13
Rot. Bonds2

About CID 162485824

CID 162485824 (PubChem CID 162485824) has the molecular formula C38H30IrN2S-2 and a molecular weight of 738.96 g/mol.

Molecular Properties

Compound NameCID 162485824
PubChem CID162485824
Molecular FormulaC38H30IrN2S-2
Molecular Weight738.96 g/mol
Exact Mass739.18
IUPAC Name—
SMILESCc1ccc(-c2[c-]cc3c(c2)Sc2c(C)cccc2-c2ccccc2-3)nc1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
InChIInChI=1S/C25H18NS.C13H12N.Ir/c1-16-10-13-23(26-15-16)18-11-12-21-19-7-3-4-8-20(19)22-9-5-6-17(2)25(22)27-24(21)14-18;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h3-10,12-15H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeySWGBGUVGURLLRJ-UHFFFAOYSA-N
XLogP10.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 162486024
CID 162486024
2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162709141
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium
CID 171746784
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
4,5-dimethyl-2-phenylpyridine;dimethyl-phenyl-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]silane;ethyl-methyl-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]-phenylsilane;bis(iridium);2-phenyl-4-(trideuteriomethyl)pyridine
CID 158761094
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
2-[4-(3,5-difluorophenyl)benzene-6-id-1-yl]-5-methylpyridine;5-(2,6-dimethylphenyl)-2-phenylpyridine;iridium
CID 155602228
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 170518801

Frequently Asked Questions

What is the IUPAC name of CID 162485824?
The IUPAC name of CID 162485824 (CID 162485824) is not available.
What is the SMILES notation for CID 162485824?
The canonical SMILES for CID 162485824 is Cc1ccc(-c2[c-]cc3c(c2)Sc2c(C)cccc2-c2ccccc2-3)nc1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].
What is the InChIKey of CID 162485824?
The InChIKey is SWGBGUVGURLLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NS.C13H12N.Ir/c1-16-10-13-23(26-15-16)18-11-12-21-19-7-3-4-8-20(19)22-9-5-6-17(2)25(22)27-24(21)14-18;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h3-10,12-15H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 162485824?
CID 162485824 has a molecular weight of 738.96 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162485824 is sourced from PubChem (CID 162485824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).