4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine

C40H24IrN2O2-2 — CID 164802889

IUPAC4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1cc(-c2cc3oc4ccccc4c3c3c2oc2ccccc23)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H16NO2.C11H8N.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-27(20-10-4-6-12-24(20)31-26)28-21-11-5-7-13-25(21)32-29(22)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-17H;1-6,8-9H;/q2*-1;
InChIKeyVPMZPFFRWJHCNI-UHFFFAOYSA-N
MW756.86 g/mol
LogP10.56
Rot. Bonds3

About 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine

4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine (PubChem CID 164802889) has the molecular formula C40H24IrN2O2-2 and a molecular weight of 756.86 g/mol. Its IUPAC name is 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
PubChem CID164802889
Molecular FormulaC40H24IrN2O2-2
Molecular Weight756.86 g/mol
Exact Mass757.15
IUPAC Name4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1cc(-c2cc3oc4ccccc4c3c3c2oc2ccccc23)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H16NO2.C11H8N.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-27(20-10-4-6-12-24(20)31-26)28-21-11-5-7-13-25(21)32-29(22)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-17H;1-6,8-9H;/q2*-1;
InChIKeyVPMZPFFRWJHCNI-UHFFFAOYSA-N
XLogP10.56
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine with MolForge

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Related Compounds

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenylpyridine;iridium
CID 164802710
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
CID 164802793
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577541
4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802691
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
iridium;2-(6-phenyl-2-pyridinyl)phenol;2-(2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 171438813
4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
CID 164802657
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
CID 164802718

Frequently Asked Questions

What is the IUPAC name of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine (CID 164802889) is 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1cc(-c2cc3oc4ccccc4c3c3c2oc2ccccc23)ccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine?
The InChIKey is VPMZPFFRWJHCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NO2.C11H8N.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-27(20-10-4-6-12-24(20)31-26)28-21-11-5-7-13-25(21)32-29(22)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-17H;1-6,8-9H;/q2*-1;.
What are the key properties of 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine?
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine has a molecular weight of 756.86 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164802889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).