2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

C98H96IrN8-2 — CID 140591821

IUPAC2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc[c-]c(-c4nccc5ccccc45)c3)n2)cc1.[Ir]
InChIInChI=1S/C60H61N4.C38H35N4.Ir/c1-57(2,3)49-25-16-39(17-26-49)46-35-47(40-18-27-50(28-19-40)58(4,5)6)37-48(36-46)43-14-13-15-44(34-43)53-33-24-45(38-61-53)56-63-54(41-20-29-51(30-21-41)59(7,8)9)62-55(64-56)42-22-31-52(32-23-42)60(10,11)12;1-37(2,3)30-18-14-26(15-19-30)34-40-35(27-16-20-31(21-17-27)38(4,5)6)42-36(41-34)29-12-9-11-28(24-29)33-32-13-8-7-10-25(32)22-23-39-33;/h13-14,16-38H,1-12H3;7-10,12-24H,1-6H3;/q2*-1;
InChIKeyCKZIYNXLAPVWMX-UHFFFAOYSA-N
MW1578.12 g/mol
LogP25.41
Rot. Bonds11

About 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium

2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140591821) has the molecular formula C98H96IrN8-2 and a molecular weight of 1578.12 g/mol. Its IUPAC name is 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140591821
Molecular FormulaC98H96IrN8-2
Molecular Weight1578.12 g/mol
Exact Mass1577.74
IUPAC Name2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc[c-]c(-c4nccc5ccccc45)c3)n2)cc1.[Ir]
InChIInChI=1S/C60H61N4.C38H35N4.Ir/c1-57(2,3)49-25-16-39(17-26-49)46-35-47(40-18-27-50(28-19-40)58(4,5)6)37-48(36-46)43-14-13-15-44(34-43)53-33-24-45(38-61-53)56-63-54(41-20-29-51(30-21-41)59(7,8)9)62-55(64-56)42-22-31-52(32-23-42)60(10,11)12;1-37(2,3)30-18-14-26(15-19-30)34-40-35(27-16-20-31(21-17-27)38(4,5)6)42-36(41-34)29-12-9-11-28(24-29)33-32-13-8-7-10-25(32)22-23-39-33;/h13-14,16-38H,1-12H3;7-10,12-24H,1-6H3;/q2*-1;
InChIKeyCKZIYNXLAPVWMX-UHFFFAOYSA-N
XLogP25.41
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001578.12
LogP ≤ 525.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium 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-(3,4-Dimethylphenyl)-1,8-naphthyridine
CID 44434720
6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 3477788
7-(2-Aminopyrimidin-4-yl)-4-(4-methylphenyl)isoquinolin-1-amine
CID 44527450
7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine
CID 44529971
7-[2-(Pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine
CID 44530477
US10167270, Example 17
CID 124168021
6-(3-fluorophenyl)-N-((6-(2-methylpyridin-4-yl)pyridin-3-yl)methyl)isoquinolin-1-amine
CID 71618460
2-(2,6-dipyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 3945404
7-(2-Aminopyrimidin-4-yl)-4-(4-ethylphenyl)isoquinolin-1-amine
CID 44527452
6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
CID 71617803
6-(6-methyl-3-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
CID 71617874

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 140591821) is 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cc[c-]c(-c4nccc5ccccc45)c3)n2)cc1.[Ir].
What is the InChIKey of 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is CKZIYNXLAPVWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N4.C38H35N4.Ir/c1-57(2,3)49-25-16-39(17-26-49)46-35-47(40-18-27-50(28-19-40)58(4,5)6)37-48(36-46)43-14-13-15-44(34-43)53-33-24-45(38-61-53)56-63-54(41-20-29-51(30-21-41)59(7,8)9)62-55(64-56)42-22-31-52(32-23-42)60(10,11)12;1-37(2,3)30-18-14-26(15-19-30)34-40-35(27-16-20-31(21-17-27)38(4,5)6)42-36(41-34)29-12-9-11-28(24-29)33-32-13-8-7-10-25(32)22-23-39-33;/h13-14,16-38H,1-12H3;7-10,12-24H,1-6H3;/q2*-1;.
What are the key properties of 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium?
2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1578.12 g/mol, XLogP of 25.41, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140591821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).