bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one

C51H37Ir2N3O-2 — CID 153295060

IUPACbis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one
SMILESCc1c(C)c(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)c(C)c(C)c1-c1ccccc1-c1c[c-]c2c(=O)n3ccccc3nc2c1.[Ir].[Ir]
InChIInChI=1S/C51H37N3O.2Ir/c1-32-34(3)50(42-24-14-12-22-40(42)45-31-52-46(37-19-9-6-10-20-37)30-44(45)36-17-7-5-8-18-36)35(4)33(2)49(32)41-23-13-11-21-39(41)38-26-27-43-47(29-38)53-48-25-15-16-28-54(48)51(43)55;;/h5-19,21-26,28-31H,1-4H3;;/q-2;;
InChIKeyUQMJBJRBFVDICG-UHFFFAOYSA-N
MW1092.31 g/mol
LogP12.07
Rot. Bonds6

About bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one

bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one (PubChem CID 153295060) has the molecular formula C51H37Ir2N3O-2 and a molecular weight of 1092.31 g/mol. Its IUPAC name is bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one.

Molecular Properties

Compound Namebis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one
PubChem CID153295060
Molecular FormulaC51H37Ir2N3O-2
Molecular Weight1092.31 g/mol
Exact Mass1093.22
IUPAC Namebis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one
SMILESCc1c(C)c(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)c(C)c(C)c1-c1ccccc1-c1c[c-]c2c(=O)n3ccccc3nc2c1.[Ir].[Ir]
InChIInChI=1S/C51H37N3O.2Ir/c1-32-34(3)50(42-24-14-12-22-40(42)45-31-52-46(37-19-9-6-10-20-37)30-44(45)36-17-7-5-8-18-36)35(4)33(2)49(32)41-23-13-11-21-39(41)38-26-27-43-47(29-38)53-48-25-15-16-28-54(48)51(43)55;;/h5-19,21-26,28-31H,1-4H3;;/q-2;;
InChIKeyUQMJBJRBFVDICG-UHFFFAOYSA-N
XLogP12.07
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.31
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
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iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
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benzoic acid;5-[2-[3,5-bis(2-pyridin-3-ylphenyl)phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium
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iridium(3+);4-(1,1,2,2,2-pentadeuterioethyl)-5-phenyl-2-phenylpyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
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iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
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5-[2-[3,5-bis[(1R,2S)-1,2-dimethyl-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165149152

Frequently Asked Questions

What is the IUPAC name of bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one?
The IUPAC name of bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one (CID 153295060) is bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one.
What is the SMILES notation for bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one?
The canonical SMILES for bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one is Cc1c(C)c(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)c(C)c(C)c1-c1ccccc1-c1c[c-]c2c(=O)n3ccccc3nc2c1.[Ir].[Ir].
What is the InChIKey of bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one?
The InChIKey is UQMJBJRBFVDICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3O.2Ir/c1-32-34(3)50(42-24-14-12-22-40(42)45-31-52-46(37-19-9-6-10-20-37)30-44(45)36-17-7-5-8-18-36)35(4)33(2)49(32)41-23-13-11-21-39(41)38-26-27-43-47(29-38)53-48-25-15-16-28-54(48)51(43)55;;/h5-19,21-26,28-31H,1-4H3;;/q-2;;.
What are the key properties of bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one?
bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one has a molecular weight of 1092.31 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);3-[2-[2,3,5,6-tetramethyl-4-[2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-1H-pyrido[2,1-b]quinazolin-1-id-11-one is sourced from PubChem (CID 153295060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).