CID 162454678

C40H32IrN2S-2 — CID 162454678

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccccc5sc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H24NS.C11H8N.Ir/c1-17-16-30-27-21-11-6-5-9-18(21)20-13-14-22-19-10-7-8-12-24(19)31-28(22)26(20)25(27)23(17)15-29(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-14,16H,15H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,15D2;;
InChIKeyQFUATNMAUYZZRL-BKZADQPCSA-N
MW770.02 g/mol
LogP11.15
Rot. Bonds3

About CID 162454678

CID 162454678 (PubChem CID 162454678) has the molecular formula C40H32IrN2S-2 and a molecular weight of 770.02 g/mol.

Molecular Properties

Compound NameCID 162454678
PubChem CID162454678
Molecular FormulaC40H32IrN2S-2
Molecular Weight770.02 g/mol
Exact Mass770.22
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccccc5sc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H24NS.C11H8N.Ir/c1-17-16-30-27-21-11-6-5-9-18(21)20-13-14-22-19-10-7-8-12-24(19)31-28(22)26(20)25(27)23(17)15-29(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-14,16H,15H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,15D2;;
InChIKeyQFUATNMAUYZZRL-BKZADQPCSA-N
XLogP11.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 162454706
CID 162454706
CID 162454725
CID 162454725
28-(1,1-dideuterio-2,2-dimethylpropyl)-27-(trideuteriomethyl)-3-oxa-25-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162454692
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576046
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576152
8-[3-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylthieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
CID 168828418
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
CID 162454709
CID 162454709
iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
CID 164757014
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 169017950
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
CID 167354972
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788

Frequently Asked Questions

What is the IUPAC name of CID 162454678?
The IUPAC name of CID 162454678 (CID 162454678) is not available.
What is the SMILES notation for CID 162454678?
The canonical SMILES for CID 162454678 is [2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccccc5sc4c3c2c1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162454678?
The InChIKey is QFUATNMAUYZZRL-BKZADQPCSA-N. The full InChI is InChI=1S/C29H24NS.C11H8N.Ir/c1-17-16-30-27-21-11-6-5-9-18(21)20-13-14-22-19-10-7-8-12-24(19)31-28(22)26(20)25(27)23(17)15-29(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-14,16H,15H2,1-4H3;1-6,8-9H;/q2*-1;/i1D3,15D2;;.
What are the key properties of CID 162454678?
CID 162454678 has a molecular weight of 770.02 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162454678 is sourced from PubChem (CID 162454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).