CID 164803221

C41H25IrN3S-2 — CID 164803221

IUPAC—
SMILESCc1ccc(-c2[c-]cc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H17N2S.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;
InChIKeyYBFYHNBKPQZIOY-UHFFFAOYSA-N
MW783.96 g/mol
LogP10.92
Rot. Bonds2

About CID 164803221

CID 164803221 (PubChem CID 164803221) has the molecular formula C41H25IrN3S-2 and a molecular weight of 783.96 g/mol.

Molecular Properties

Compound NameCID 164803221
PubChem CID164803221
Molecular FormulaC41H25IrN3S-2
Molecular Weight783.96 g/mol
Exact Mass784.14
IUPAC Name—
SMILESCc1ccc(-c2[c-]cc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H17N2S.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;
InChIKeyYBFYHNBKPQZIOY-UHFFFAOYSA-N
XLogP10.92
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164803154
CID 164803154
CID 164803355
CID 164803355
4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803222
CID 164803445
CID 164803445
CID 164803437
CID 164803437
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-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;pentakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158812599
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-(5-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-1-yl]silane
CID 155608926
CID 168771829
CID 168771829
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
CID 164803260
CID 164803260

Frequently Asked Questions

What is the IUPAC name of CID 164803221?
The IUPAC name of CID 164803221 (CID 164803221) is not available.
What is the SMILES notation for CID 164803221?
The canonical SMILES for CID 164803221 is Cc1ccc(-c2[c-]cc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803221?
The InChIKey is YBFYHNBKPQZIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N2S.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803221?
CID 164803221 has a molecular weight of 783.96 g/mol, XLogP of 10.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803221 is sourced from PubChem (CID 164803221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).