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

C46H34IrN2O2-2 — CID 164802848

IUPAC4-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2c(C3CCCC3)c3oc4ccccc4c3c3c2oc2ccccc23)ccn1
InChIInChI=1S/C34H24NO2.C12H10N.Ir/c1-2-10-21(11-3-1)26-20-23(18-19-35-26)30-29(22-12-4-5-13-22)33-31(24-14-6-8-16-27(24)36-33)32-25-15-7-9-17-28(25)37-34(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,6-10,14-20,22H,4-5,12-13H2;2-5,7-9H,1H3;/q2*-1;
InChIKeyJBPLAIVLPBCSGB-UHFFFAOYSA-N
MW839.01 g/mol
LogP12.53
Rot. Bonds4

About 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

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 (PubChem CID 164802848) has the molecular formula C46H34IrN2O2-2 and a molecular weight of 839.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID164802848
Molecular FormulaC46H34IrN2O2-2
Molecular Weight839.01 g/mol
Exact Mass839.23
IUPAC Name4-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2c(C3CCCC3)c3oc4ccccc4c3c3c2oc2ccccc23)ccn1
InChIInChI=1S/C34H24NO2.C12H10N.Ir/c1-2-10-21(11-3-1)26-20-23(18-19-35-26)30-29(22-12-4-5-13-22)33-31(24-14-6-8-16-27(24)36-33)32-25-15-7-9-17-28(25)37-34(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,6-10,14-20,22H,4-5,12-13H2;2-5,7-9H,1H3;/q2*-1;
InChIKeyJBPLAIVLPBCSGB-UHFFFAOYSA-N
XLogP12.53
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(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
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine
CID 164802916
[4-(5-cyclohexyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
CID 155608383
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
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
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
(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
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
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;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane
CID 164802937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2c(C3CCCC3)c3oc4ccccc4c3c3c2oc2ccccc23)ccn1.
What is the InChIKey of 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?
The InChIKey is JBPLAIVLPBCSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24NO2.C12H10N.Ir/c1-2-10-21(11-3-1)26-20-23(18-19-35-26)30-29(22-12-4-5-13-22)33-31(24-14-6-8-16-27(24)36-33)32-25-15-7-9-17-28(25)37-34(30)32;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,6-10,14-20,22H,4-5,12-13H2;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 839.01 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).