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

C49H30IrN2O2-2 — CID 164802691

IUPAC4-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2cc3c(oc4ccc5ccccc5c43)c3oc4ccc5ccccc5c4c23)ccn1
InChIInChI=1S/C37H20NO2.C12H10N.Ir/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-10,12-21H;2-5,7-9H,1H3;/q2*-1;
InChIKeyFIQPNTJJHIWEMZ-UHFFFAOYSA-N
MW871.01 g/mol
LogP13.18
Rot. Bonds3

About 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

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 (PubChem CID 164802691) has the molecular formula C49H30IrN2O2-2 and a molecular weight of 871.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164802691
Molecular FormulaC49H30IrN2O2-2
Molecular Weight871.01 g/mol
Exact Mass871.19
IUPAC Name4-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2cc3c(oc4ccc5ccccc5c43)c3oc4ccc5ccccc5c4c23)ccn1
InChIInChI=1S/C37H20NO2.C12H10N.Ir/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-10,12-21H;2-5,7-9H,1H3;/q2*-1;
InChIKeyFIQPNTJJHIWEMZ-UHFFFAOYSA-N
XLogP13.18
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
CID 164802692
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
4-(12-cyclopentyl-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)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802848
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 164802797
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
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
iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707327
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2cc3c(oc4ccc5ccccc5c43)c3oc4ccc5ccccc5c4c23)ccn1.
What is the InChIKey of 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?
The InChIKey is FIQPNTJJHIWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20NO2.C12H10N.Ir/c1-2-10-24(11-3-1)30-20-25(18-19-38-30)28-21-29-33-26-12-6-4-8-22(26)14-16-31(33)39-36(29)37-35(28)34-27-13-7-5-9-23(27)15-17-32(34)40-37;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-10,12-21H;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 871.01 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164802691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).