CID 159014324

C144H118F3Ir6N11O3P-9 — CID 159014324

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H13FN.2C18H14N.2C13H13N2.C12H10N.C11H7NOP.C5H8O2.6Ir/c3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;/h3*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;/q9*-1;;;;;;;
InChIKeyYWDWPNYRFZARGZ-UHFFFAOYSA-N
MW3291.87 g/mol
LogP33.70
Rot. Bonds8

About CID 159014324

CID 159014324 (PubChem CID 159014324) has the molecular formula C144H118F3Ir6N11O3P-9 and a molecular weight of 3291.87 g/mol.

Molecular Properties

Compound NameCID 159014324
PubChem CID159014324
Molecular FormulaC144H118F3Ir6N11O3P-9
Molecular Weight3291.87 g/mol
Exact Mass3294.69
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C18H13FN.2C18H14N.2C13H13N2.C12H10N.C11H7NOP.C5H8O2.6Ir/c3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;/h3*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;/q9*-1;;;;;;;
InChIKeyYWDWPNYRFZARGZ-UHFFFAOYSA-N
XLogP33.70
TPSA176.86 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003291.87
LogP ≤ 533.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of CID 159014324?
The IUPAC name of CID 159014324 (CID 159014324) is not available.
What is the SMILES notation for CID 159014324?
The canonical SMILES for CID 159014324 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CN(C)c1cc[c-]c(-c2ccccn2)c1.CN(C)c1cc[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159014324?
The InChIKey is YWDWPNYRFZARGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H13FN.2C18H14N.2C13H13N2.C12H10N.C11H7NOP.C5H8O2.6Ir/c3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;2*1-15(2)12-7-5-6-11(10-12)13-8-3-4-9-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;1-4(6)3-5(2)7;;;;;;/h3*3-5,7-10H,1-2H3;2*3-6,8-11H,1-2H3;2*3-5,7-10H,1-2H3;2-7,9H,1H3;1-5,7-8H;3,6H,1-2H3;;;;;;/q9*-1;;;;;;;.
What are the key properties of CID 159014324?
CID 159014324 has a molecular weight of 3291.87 g/mol, XLogP of 33.70, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159014324 is sourced from PubChem (CID 159014324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).