2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)

C158H106Ir3N5-5 — CID 161222111

IUPAC2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)
SMILESC.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)c4cccc(-c5ccc6ccccc6c5)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cccc4c(-c5cccc6ccccc56)ccc(-c5cccc6ccccc56)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C47H30N.C41H26N.2C11H8N.CH4.3Ir/c1-3-20-38-32(12-1)14-9-23-41(38)43-27-28-45(42-24-10-15-33-13-2-4-21-39(33)42)47-40(22-11-25-44(43)47)36-18-7-16-34(30-36)35-17-8-19-37(31-35)46-26-5-6-29-48-46;1-3-12-34-28-39(23-21-32(34)10-1)42-25-26-44(47-43(18-9-19-45(42)47)40-24-22-33-11-2-4-13-35(33)29-40)38-16-7-14-36(30-38)37-15-8-17-41(31-37)46-20-5-6-27-48-46;1-3-17-32-28(11-1)13-8-20-35(32)37-24-25-39(36-21-9-14-29-12-2-4-18-33(29)36)41-34(19-10-22-38(37)41)30-15-7-16-31(27-30)40-23-5-6-26-42-40;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-18,20-31H;1-16,18-31H;1-15,17-27H;2*1-6,8-9H;1H4;;;/q5*-1;;;;
InChIKeyWWXJLKJDPKUZIC-UHFFFAOYSA-N
MW2651.27 g/mol
LogP42.09
Rot. Bonds16

About 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)

2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) (PubChem CID 161222111) has the molecular formula C158H106Ir3N5-5 and a molecular weight of 2651.27 g/mol. Its IUPAC name is 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine).

Molecular Properties

Compound Name2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)
PubChem CID161222111
Molecular FormulaC158H106Ir3N5-5
Molecular Weight2651.27 g/mol
Exact Mass2651.74
IUPAC Name2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)
SMILESC.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)c4cccc(-c5ccc6ccccc6c5)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cccc4c(-c5cccc6ccccc56)ccc(-c5cccc6ccccc56)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C47H30N.C41H26N.2C11H8N.CH4.3Ir/c1-3-20-38-32(12-1)14-9-23-41(38)43-27-28-45(42-24-10-15-33-13-2-4-21-39(33)42)47-40(22-11-25-44(43)47)36-18-7-16-34(30-36)35-17-8-19-37(31-35)46-26-5-6-29-48-46;1-3-12-34-28-39(23-21-32(34)10-1)42-25-26-44(47-43(18-9-19-45(42)47)40-24-22-33-11-2-4-13-35(33)29-40)38-16-7-14-36(30-38)37-15-8-17-41(31-37)46-20-5-6-27-48-46;1-3-17-32-28(11-1)13-8-20-35(32)37-24-25-39(36-21-9-14-29-12-2-4-18-33(29)36)41-34(19-10-22-38(37)41)30-15-7-16-31(27-30)40-23-5-6-26-42-40;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-18,20-31H;1-16,18-31H;1-15,17-27H;2*1-6,8-9H;1H4;;;/q5*-1;;;;
InChIKeyWWXJLKJDPKUZIC-UHFFFAOYSA-N
XLogP42.09
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms166
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002651.27
LogP ≤ 542.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)?
The IUPAC name of 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) (CID 161222111) is 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine).
What is the SMILES notation for 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)?
The canonical SMILES for 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) is C.[Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3ccc(-c4ccc5ccccc5c4)c4cccc(-c5ccc6ccccc6c5)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cccc4c(-c5cccc6ccccc56)ccc(-c5cccc6ccccc56)c34)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c23)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)?
The InChIKey is WWXJLKJDPKUZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H30N.C41H26N.2C11H8N.CH4.3Ir/c1-3-20-38-32(12-1)14-9-23-41(38)43-27-28-45(42-24-10-15-33-13-2-4-21-39(33)42)47-40(22-11-25-44(43)47)36-18-7-16-34(30-36)35-17-8-19-37(31-35)46-26-5-6-29-48-46;1-3-12-34-28-39(23-21-32(34)10-1)42-25-26-44(47-43(18-9-19-45(42)47)40-24-22-33-11-2-4-13-35(33)29-40)38-16-7-14-36(30-38)37-15-8-17-41(31-37)46-20-5-6-27-48-46;1-3-17-32-28(11-1)13-8-20-35(32)37-24-25-39(36-21-9-14-29-12-2-4-18-33(29)36)41-34(19-10-22-38(37)41)30-15-7-16-31(27-30)40-23-5-6-26-42-40;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h1-18,20-31H;1-16,18-31H;1-15,17-27H;2*1-6,8-9H;1H4;;;/q5*-1;;;;.
What are the key properties of 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)?
2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) has a molecular weight of 2651.27 g/mol, XLogP of 42.09, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine) is sourced from PubChem (CID 161222111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).