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

C75H70BrIrN5-2 — CID 140591835

IUPAC1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.[Ir]
InChIInChI=1S/C41H38N.C34H32BrN4.Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;/h7-11,13-27H,1-6H3;7,9-21H,1-6H3;/q2*-1;
InChIKeyRAGXKOWDIAHRSS-UHFFFAOYSA-N
MW1313.54 g/mol
LogP20.39
Rot. Bonds8

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

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (PubChem CID 140591835) has the molecular formula C75H70BrIrN5-2 and a molecular weight of 1313.54 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium.

Molecular Properties

Compound Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
PubChem CID140591835
Molecular FormulaC75H70BrIrN5-2
Molecular Weight1313.54 g/mol
Exact Mass1312.45
IUPAC Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.[Ir]
InChIInChI=1S/C41H38N.C34H32BrN4.Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;/h7-11,13-27H,1-6H3;7,9-21H,1-6H3;/q2*-1;
InChIKeyRAGXKOWDIAHRSS-UHFFFAOYSA-N
XLogP20.39
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.54
LogP ≤ 520.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
7-(2-Aminopyrimidin-4-yl)-4-(4-methylphenyl)isoquinolin-1-amine
CID 44527450
7-[2-(Pyridin-3-ylmethylamino)pyrimidin-4-yl]isoquinolin-1-amine
CID 44530477
US10167270, Example 17
CID 124168021
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
2,13-Di-tert-butyl-6,7,8-tetraaza-dibenzo[a,l]naphthacene
CID 49849947
2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117829609
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
N-(Isoquinolin-5-ylmethyl)-N-methyl-1-(2-methyl-6-propylpyrimidin-4-YL)piperidin-4-amine
CID 72862416
N-(5-isoquinolinylmethyl)-N-methyl-4-(3-pyridinyl)-2-pyrimidinamine
CID 72940813

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (CID 140591835) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium.
What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.[Ir].
What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?
The InChIKey is RAGXKOWDIAHRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N.C34H32BrN4.Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;/h7-11,13-27H,1-6H3;7,9-21H,1-6H3;/q2*-1;.
What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium has a molecular weight of 1313.54 g/mol, XLogP of 20.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 140591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).