CID 176812392

C40H46IrNO3- — CID 176812392

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)CC1(CCCC1)C4.[Ir]
InChIInChI=1S/C27H22NO.C13H24O2.Ir/c1-16-20-7-3-2-6-17(20)13-21-24-23-18(8-11-28-24)12-19-14-27(9-4-5-10-27)15-22(19)26(23)29-25(16)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-3,6-8,11-12H,4-5,9-10,14-15H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXSXSPAJUMQKCRZ-DZTQYQPZSA-N
MW781.03 g/mol
LogP10.80
Rot. Bonds7

About CID 176812392

CID 176812392 (PubChem CID 176812392) has the molecular formula C40H46IrNO3- and a molecular weight of 781.03 g/mol.

Molecular Properties

Compound NameCID 176812392
PubChem CID176812392
Molecular FormulaC40H46IrNO3-
Molecular Weight781.03 g/mol
Exact Mass781.31
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)CC1(CCCC1)C4.[Ir]
InChIInChI=1S/C27H22NO.C13H24O2.Ir/c1-16-20-7-3-2-6-17(20)13-21-24-23-18(8-11-28-24)12-19-14-27(9-4-5-10-27)15-22(19)26(23)29-25(16)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-3,6-8,11-12H,4-5,9-10,14-15H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXSXSPAJUMQKCRZ-DZTQYQPZSA-N
XLogP10.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.03
LogP ≤ 510.80
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'}

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Related Compounds

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CID 177073408
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CID 176851450
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
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CID 164723023
CID 164723023
(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 164748406
CID 164748406
CID 164749066
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Frequently Asked Questions

What is the IUPAC name of CID 176812392?
The IUPAC name of CID 176812392 (CID 176812392) is not available.
What is the SMILES notation for CID 176812392?
The canonical SMILES for CID 176812392 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)CC1(CCCC1)C4.[Ir].
What is the InChIKey of CID 176812392?
The InChIKey is XSXSPAJUMQKCRZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H22NO.C13H24O2.Ir/c1-16-20-7-3-2-6-17(20)13-21-24-23-18(8-11-28-24)12-19-14-27(9-4-5-10-27)15-22(19)26(23)29-25(16)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-3,6-8,11-12H,4-5,9-10,14-15H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176812392?
CID 176812392 has a molecular weight of 781.03 g/mol, XLogP of 10.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812392 is sourced from PubChem (CID 176812392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).