9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)

C72H54Br3IrN6O3 — CID 140838622

IUPAC9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)
SMILESCC(C)(C)c1cc(=O)nc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)c4)c(Br)c3ccn12.[Ir+3]
InChIInChI=1S/C72H54Br3N6O3.Ir/c1-70(2,3)58-37-61(82)76-67-55-25-22-49(64(73)52(55)28-31-79(58)67)46-19-13-10-16-43(46)40-34-41(44-17-11-14-20-47(44)50-23-26-56-53(65(50)74)29-32-80-59(71(4,5)6)38-62(83)77-68(56)80)36-42(35-40)45-18-12-15-21-48(45)51-24-27-57-54(66(51)75)30-33-81-60(72(7,8)9)39-63(84)78-69(57)81;/h10-24,28-39H,1-9H3;/q-3;+3
InChIKeyPLDARUKUMKPKEH-UHFFFAOYSA-N
MW1483.19 g/mol
LogP17.75
Rot. Bonds6

About 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)

9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) (PubChem CID 140838622) has the molecular formula C72H54Br3IrN6O3 and a molecular weight of 1483.19 g/mol. Its IUPAC name is 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+).

Molecular Properties

Compound Name9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)
PubChem CID140838622
Molecular FormulaC72H54Br3IrN6O3
Molecular Weight1483.19 g/mol
Exact Mass1480.14
IUPAC Name9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)
SMILESCC(C)(C)c1cc(=O)nc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)c4)c(Br)c3ccn12.[Ir+3]
InChIInChI=1S/C72H54Br3N6O3.Ir/c1-70(2,3)58-37-61(82)76-67-55-25-22-49(64(73)52(55)28-31-79(58)67)46-19-13-10-16-43(46)40-34-41(44-17-11-14-20-47(44)50-23-26-56-53(65(50)74)29-32-80-59(71(4,5)6)38-62(83)77-68(56)80)36-42(35-40)45-18-12-15-21-48(45)51-24-27-57-54(66(51)75)30-33-81-60(72(7,8)9)39-63(84)78-69(57)81;/h10-24,28-39H,1-9H3;/q-3;+3
InChIKeyPLDARUKUMKPKEH-UHFFFAOYSA-N
XLogP17.75
TPSA103.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001483.19
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)?
The IUPAC name of 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) (CID 140838622) is 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+).
What is the SMILES notation for 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)?
The canonical SMILES for 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) is CC(C)(C)c1cc(=O)nc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)cc(-c5ccccc5-c5c[c-]c6c(ccn7c(C(C)(C)C)cc(=O)nc67)c5Br)c4)c(Br)c3ccn12.[Ir+3].
What is the InChIKey of 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)?
The InChIKey is PLDARUKUMKPKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54Br3N6O3.Ir/c1-70(2,3)58-37-61(82)76-67-55-25-22-49(64(73)52(55)28-31-79(58)67)46-19-13-10-16-43(46)40-34-41(44-17-11-14-20-47(44)50-23-26-56-53(65(50)74)29-32-80-59(71(4,5)6)38-62(83)77-68(56)80)36-42(35-40)45-18-12-15-21-48(45)51-24-27-57-54(66(51)75)30-33-81-60(72(7,8)9)39-63(84)78-69(57)81;/h10-24,28-39H,1-9H3;/q-3;+3.
What are the key properties of 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)?
9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) has a molecular weight of 1483.19 g/mol, XLogP of 17.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+) is sourced from PubChem (CID 140838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).