CID 156655380

C34H33IrNO3P- — CID 156655380

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C29H25NOP.C5H8O2.Ir/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJRYJJVRRXXVSLC-LWFKIUJUSA-N
MW726.83 g/mol
LogP6.50
Rot. Bonds2

About CID 156655380

CID 156655380 (PubChem CID 156655380) has the molecular formula C34H33IrNO3P- and a molecular weight of 726.83 g/mol.

Molecular Properties

Compound NameCID 156655380
PubChem CID156655380
Molecular FormulaC34H33IrNO3P-
Molecular Weight726.83 g/mol
Exact Mass727.18
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C29H25NOP.C5H8O2.Ir/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyJRYJJVRRXXVSLC-LWFKIUJUSA-N
XLogP6.50
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 56.50
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 156655563
8,8,14,14-tetramethyl-11-pyridin-2-yl-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene 1-oxide
CID 156655217
CID 156655411
CID 156655411
CID 156655248
CID 156655248
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;4-hydroxypent-3-en-2-one;iridium
CID 148776748
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289
(Z)-4-hydroxypent-3-en-2-one;iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793146
CID 156655640
CID 156655640

Frequently Asked Questions

What is the IUPAC name of CID 156655380?
The IUPAC name of CID 156655380 (CID 156655380) is not available.
What is the SMILES notation for CID 156655380?
The canonical SMILES for CID 156655380 is CC(=O)/C=C(/C)O.CC1(C)c2[c-]c(-c3ccccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir].
What is the InChIKey of CID 156655380?
The InChIKey is JRYJJVRRXXVSLC-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H25NOP.C5H8O2.Ir/c1-28(2)20-11-5-7-14-25(20)32(31)26-15-8-6-12-21(26)29(3,4)23-18-19(17-22(28)27(23)32)24-13-9-10-16-30-24;1-4(6)3-5(2)7;/h5-17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655380?
CID 156655380 has a molecular weight of 726.83 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655380 is sourced from PubChem (CID 156655380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).