CID 168766475

C47H37IrN3O-2 — CID 168766475

IUPAC—
SMILESCc1c2cccc1-c1ccc3c(oc4ccccc43)c1Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2O.C11H8N.Ir/c1-22-26-10-6-11-27(22)31-21-25(33-20-24(17-18-37-33)19-23-7-2-3-8-23)13-16-32(31)38-35-29(26)14-15-30-28-9-4-5-12-34(28)39-36(30)35;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;
InChIKeyDRJAYKNAWDNCTJ-UHFFFAOYSA-N
MW852.05 g/mol
LogP12.43
Rot. Bonds4

About CID 168766475

CID 168766475 (PubChem CID 168766475) has the molecular formula C47H37IrN3O-2 and a molecular weight of 852.05 g/mol.

Molecular Properties

Compound NameCID 168766475
PubChem CID168766475
Molecular FormulaC47H37IrN3O-2
Molecular Weight852.05 g/mol
Exact Mass852.26
IUPAC Name—
SMILESCc1c2cccc1-c1ccc3c(oc4ccccc43)c1Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2O.C11H8N.Ir/c1-22-26-10-6-11-27(22)31-21-25(33-20-24(17-18-37-33)19-23-7-2-3-8-23)13-16-32(31)38-35-29(26)14-15-30-28-9-4-5-12-34(28)39-36(30)35;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;
InChIKeyDRJAYKNAWDNCTJ-UHFFFAOYSA-N
XLogP12.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 512.43
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

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CID 168766293
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CID 168766247
CID 168766247
CID 168766330
CID 168766330
26-methyl-19-pyridin-2-yl-12-oxa-15-azahexacyclo[20.3.1.02,14.05,13.06,11.016,21]hexacosa-1(26),2(14),3,5(13),6,8,10,16(21),17,19,22,24-dodecaene
CID 168766417
CID 168766465
CID 168766465
3-benzyl-2-phenylpyridine;4-(cyclopentylmethyl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
CID 162709864
4-(cyclopentylmethyl)-2-(7-fluoro-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712406
4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578804
8-[4-(cyclohexylmethyl)-2-pyridinyl]-2-dibenzofuran-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155611194

Frequently Asked Questions

What is the IUPAC name of CID 168766475?
The IUPAC name of CID 168766475 (CID 168766475) is not available.
What is the SMILES notation for CID 168766475?
The canonical SMILES for CID 168766475 is Cc1c2cccc1-c1ccc3c(oc4ccccc43)c1Nc1c[c-]c(-c3cc(CC4CCCC4)ccn3)cc1-2.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766475?
The InChIKey is DRJAYKNAWDNCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N2O.C11H8N.Ir/c1-22-26-10-6-11-27(22)31-21-25(33-20-24(17-18-37-33)19-23-7-2-3-8-23)13-16-32(31)38-35-29(26)14-15-30-28-9-4-5-12-34(28)39-36(30)35;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 168766475?
CID 168766475 has a molecular weight of 852.05 g/mol, XLogP of 12.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766475 is sourced from PubChem (CID 168766475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).