CID 177073408

C38H45FIrNO3- — CID 177073408

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncc(F)c3cc(CC(C)(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C25H21FNO.C13H24O2.Ir/c1-14-17-8-6-5-7-16(17)11-19-23-22-18(20(26)13-27-23)9-15(12-25(2,3)4)10-21(22)28-24(14)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMJRWMFOGKKHJMF-DZTQYQPZSA-N
MW775.00 g/mol
LogP10.86
Rot. Bonds8

About CID 177073408

CID 177073408 (PubChem CID 177073408) has the molecular formula C38H45FIrNO3- and a molecular weight of 775.00 g/mol.

Molecular Properties

Compound NameCID 177073408
PubChem CID177073408
Molecular FormulaC38H45FIrNO3-
Molecular Weight775.00 g/mol
Exact Mass775.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncc(F)c3cc(CC(C)(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C25H21FNO.C13H24O2.Ir/c1-14-17-8-6-5-7-16(17)11-19-23-22-18(20(26)13-27-23)9-15(12-25(2,3)4)10-21(22)28-24(14)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMJRWMFOGKKHJMF-DZTQYQPZSA-N
XLogP10.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 510.86
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 170658587
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[6-(2,2-dimethylpropyl)-4-fluoroisoquinolin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylgermane;iridium
CID 177073365
CID 167365929
CID 167365929
CID 176607128
CID 176607128
CID 164748845
CID 164748845
CID 164723023
CID 164723023
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
CID 176606951
CID 176606951
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356
CID 170658869
CID 170658869

Frequently Asked Questions

What is the IUPAC name of CID 177073408?
The IUPAC name of CID 177073408 (CID 177073408) is not available.
What is the SMILES notation for CID 177073408?
The canonical SMILES for CID 177073408 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncc(F)c3cc(CC(C)(C)C)cc(c13)O2.[Ir].
What is the InChIKey of CID 177073408?
The InChIKey is MJRWMFOGKKHJMF-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H21FNO.C13H24O2.Ir/c1-14-17-8-6-5-7-16(17)11-19-23-22-18(20(26)13-27-23)9-15(12-25(2,3)4)10-21(22)28-24(14)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-10,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177073408?
CID 177073408 has a molecular weight of 775.00 g/mol, XLogP of 10.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177073408 is sourced from PubChem (CID 177073408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).