2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

C87H90IrN9 — CID 59156307

IUPAC2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
SMILESCCCCCCc1ccc(-c2nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)nc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)nc(-c3ccc(CCCCCC)cc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C65H74N7.2C11H8N.Ir/c1-5-9-13-17-21-48-25-33-53(34-26-48)60-67-61(54-35-27-49(28-36-54)22-18-14-10-6-2)69-64(68-60)57-43-41-52(42-44-57)59-46-45-58(47-66-59)65-71-62(55-37-29-50(30-38-55)23-19-15-11-7-3)70-63(72-65)56-39-31-51(32-40-56)24-20-16-12-8-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h25-41,43-47H,5-24H2,1-4H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDQGSZJKDMVBCRL-UHFFFAOYSA-N
MW1453.96 g/mol
LogP22.51
Rot. Bonds29

About 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156307) has the molecular formula C87H90IrN9 and a molecular weight of 1453.96 g/mol. Its IUPAC name is 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

Compound Name2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
PubChem CID59156307
Molecular FormulaC87H90IrN9
Molecular Weight1453.96 g/mol
Exact Mass1453.69
IUPAC Name2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
SMILESCCCCCCc1ccc(-c2nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)nc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)nc(-c3ccc(CCCCCC)cc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C65H74N7.2C11H8N.Ir/c1-5-9-13-17-21-48-25-33-53(34-26-48)60-67-61(54-35-27-49(28-36-54)22-18-14-10-6-2)69-64(68-60)57-43-41-52(42-44-57)59-46-45-58(47-66-59)65-71-62(55-37-29-50(30-38-55)23-19-15-11-7-3)70-63(72-65)56-39-31-51(32-40-56)24-20-16-12-8-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h25-41,43-47H,5-24H2,1-4H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDQGSZJKDMVBCRL-UHFFFAOYSA-N
XLogP22.51
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.96
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156319
2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
CID 58280798
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156336
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
1-[4-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]benzene-5-id-1-yl]ethanone;iridium(3+);bis(2-phenylpyridine)
CID 59156291
iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602230
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 59005128
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2-[4-(4-hexylphenyl)phenyl]pyrimidine
CID 57180081

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (CID 59156307) is 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is CCCCCCc1ccc(-c2nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)nc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)nc(-c3ccc(CCCCCC)cc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is DQGSZJKDMVBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74N7.2C11H8N.Ir/c1-5-9-13-17-21-48-25-33-53(34-26-48)60-67-61(54-35-27-49(28-36-54)22-18-14-10-6-2)69-64(68-60)57-43-41-52(42-44-57)59-46-45-58(47-66-59)65-71-62(55-37-29-50(30-38-55)23-19-15-11-7-3)70-63(72-65)56-39-31-51(32-40-56)24-20-16-12-8-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h25-41,43-47H,5-24H2,1-4H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?
2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1453.96 g/mol, XLogP of 22.51, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).