CID 177109323

C35H36IrNO2S- — CID 177109323

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2ccc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C22H12NS.C13H24O2.Ir/c1-12-19-16-10-14-4-2-3-5-15(14)11-17(16)22-20-13(8-9-23-22)6-7-18(24-12)21(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIYHZZWOAYZXBDN-DZTQYQPZSA-N
MW726.96 g/mol
LogP10.32
Rot. Bonds7

About CID 177109323

CID 177109323 (PubChem CID 177109323) has the molecular formula C35H36IrNO2S- and a molecular weight of 726.96 g/mol.

Molecular Properties

Compound NameCID 177109323
PubChem CID177109323
Molecular FormulaC35H36IrNO2S-
Molecular Weight726.96 g/mol
Exact Mass727.21
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2ccc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C22H12NS.C13H24O2.Ir/c1-12-19-16-10-14-4-2-3-5-15(14)11-17(16)22-20-13(8-9-23-22)6-7-18(24-12)21(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIYHZZWOAYZXBDN-DZTQYQPZSA-N
XLogP10.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177109378
CID 177109288
CID 177109288
CID 177120102
CID 177120102
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 177119934
CID 177119934
CID 177120079
CID 177120079
CID 176881036
CID 176881036
CID 177109304
CID 177109304
CID 168721141
CID 168721141
CID 177120075
CID 177120075
CID 177109294
CID 177109294
CID 177095973
CID 177095973

Frequently Asked Questions

What is the IUPAC name of CID 177109323?
The IUPAC name of CID 177109323 (CID 177109323) is not available.
What is the SMILES notation for CID 177109323?
The canonical SMILES for CID 177109323 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2ccc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir].
What is the InChIKey of CID 177109323?
The InChIKey is IYHZZWOAYZXBDN-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H12NS.C13H24O2.Ir/c1-12-19-16-10-14-4-2-3-5-15(14)11-17(16)22-20-13(8-9-23-22)6-7-18(24-12)21(19)20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109323?
CID 177109323 has a molecular weight of 726.96 g/mol, XLogP of 10.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109323 is sourced from PubChem (CID 177109323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).