CID 158225551

C129H118FIr6N7O8-6 — CID 158225551

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.Cc1ccc2nc(-c3[c-]cccc3)cc(C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21N2O2.C19H18N.C18H13FN.C18H14N.2C17H14N.3C5H8O2.6Ir/c1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-8-9-16-15(10-12)13(2)11-17(18-16)14-6-4-3-5-7-14;3*1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;3-6,8-11H,1-2H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyVHNZVORJGIGUOV-UHFFFAOYSA-N
MW3066.70 g/mol
LogP31.53
Rot. Bonds12

About CID 158225551

CID 158225551 (PubChem CID 158225551) has the molecular formula C129H118FIr6N7O8-6 and a molecular weight of 3066.70 g/mol.

Molecular Properties

Compound NameCID 158225551
PubChem CID158225551
Molecular FormulaC129H118FIr6N7O8-6
Molecular Weight3066.70 g/mol
Exact Mass3069.68
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.Cc1ccc2nc(-c3[c-]cccc3)cc(C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21N2O2.C19H18N.C18H13FN.C18H14N.2C17H14N.3C5H8O2.6Ir/c1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-8-9-16-15(10-12)13(2)11-17(18-16)14-6-4-3-5-7-14;3*1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;3-6,8-11H,1-2H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyVHNZVORJGIGUOV-UHFFFAOYSA-N
XLogP31.53
TPSA210.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003066.70
LogP ≤ 531.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of CID 158225551?
The IUPAC name of CID 158225551 (CID 158225551) is not available.
What is the SMILES notation for CID 158225551?
The canonical SMILES for CID 158225551 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.Cc1ccc2nc(-c3[c-]cccc3)cc(C)c2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158225551?
The InChIKey is VHNZVORJGIGUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O2.C19H18N.C18H13FN.C18H14N.2C17H14N.3C5H8O2.6Ir/c1-28-23-13-9-20(10-14-23)27(21-11-15-24(29-2)16-12-21)22-7-5-6-19(18-22)25-8-3-4-17-26-25;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-8-9-16-15(10-12)13(2)11-17(18-16)14-6-4-3-5-7-14;3*1-4(6)3-5(2)7;;;;;;/h3-5,7-18H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;3-6,8-11H,1-2H3;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;.
What are the key properties of CID 158225551?
CID 158225551 has a molecular weight of 3066.70 g/mol, XLogP of 31.53, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158225551 is sourced from PubChem (CID 158225551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).