CID 168766274

C47H37IrN3S-2 — CID 168766274

IUPAC—
SMILESCc1c2cccc1-c1c(ccc3sc4ccccc4c13)Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2S.C11H8N.Ir/c1-22-26-10-6-11-27(22)35-31(15-16-34-36(35)28-9-4-5-12-33(28)39-34)38-30-14-13-25(21-29(26)30)32-20-24(17-18-37-32)19-23-7-2-3-8-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,9-12,14-18,20-21,23,38H,2-3,7-8,19H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyGYPYDMFRPLXAOV-UHFFFAOYSA-N
MW868.12 g/mol
LogP12.90
Rot. Bonds4

About CID 168766274

CID 168766274 (PubChem CID 168766274) has the molecular formula C47H37IrN3S-2 and a molecular weight of 868.12 g/mol.

Molecular Properties

Compound NameCID 168766274
PubChem CID168766274
Molecular FormulaC47H37IrN3S-2
Molecular Weight868.12 g/mol
Exact Mass868.23
IUPAC Name—
SMILESCc1c2cccc1-c1c(ccc3sc4ccccc4c13)Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2S.C11H8N.Ir/c1-22-26-10-6-11-27(22)35-31(15-16-34-36(35)28-9-4-5-12-33(28)39-34)38-30-14-13-25(21-29(26)30)32-20-24(17-18-37-32)19-23-7-2-3-8-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,9-12,14-18,20-21,23,38H,2-3,7-8,19H2,1H3;1-6,8-9H;/q2*-1;
InChIKeyGYPYDMFRPLXAOV-UHFFFAOYSA-N
XLogP12.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.12
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 168766475
CID 168766475
CID 168766465
CID 168766465
CID 168766259
CID 168766259
4-(cyclopentylmethyl)-2-(9-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712443
CID 168766293
CID 168766293
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712310
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
4-(cyclopentylmethyl)-2-(1-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164712602
CID 168766247
CID 168766247
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 166576095
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164711903
4-(cyclohexylmethyl)-2-[9-(2,3-dimethylphenyl)dibenzothiophen-2-yl]pyridine
CID 166573288

Frequently Asked Questions

What is the IUPAC name of CID 168766274?
The IUPAC name of CID 168766274 (CID 168766274) is not available.
What is the SMILES notation for CID 168766274?
The canonical SMILES for CID 168766274 is Cc1c2cccc1-c1c(ccc3sc4ccccc4c13)Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766274?
The InChIKey is GYPYDMFRPLXAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N2S.C11H8N.Ir/c1-22-26-10-6-11-27(22)35-31(15-16-34-36(35)28-9-4-5-12-33(28)39-34)38-30-14-13-25(21-29(26)30)32-20-24(17-18-37-32)19-23-7-2-3-8-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,9-12,14-18,20-21,23,38H,2-3,7-8,19H2,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 168766274?
CID 168766274 has a molecular weight of 868.12 g/mol, XLogP of 12.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766274 is sourced from PubChem (CID 168766274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).