iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole

C94H103IrN6 — CID 58059113

IUPACiridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole
SMILESCc1ccccc1-c1cc(C(C)C)c(-n2ccnc2-c2[c-]cc(CCCC(CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)cc2)c(C(C)C)c1.[Ir+3]
InChIInChI=1S/C94H103N6.Ir/c1-61(2)83-55-77(80-34-19-16-25-67(80)13)56-84(62(3)4)89(83)98-52-49-95-92(98)74-43-37-71(38-44-74)31-22-28-70(29-23-32-72-39-45-75(46-40-72)93-96-50-53-99(93)90-85(63(5)6)57-78(58-86(90)64(7)8)81-35-20-17-26-68(81)14)30-24-33-73-41-47-76(48-42-73)94-97-51-54-100(94)91-87(65(9)10)59-79(60-88(91)66(11)12)82-36-21-18-27-69(82)15;/h16-21,25-27,34-43,45,47,49-66,70H,22-24,28-33H2,1-15H3;/q-3;+3
InChIKeyJJTIXDVQRQZXQH-UHFFFAOYSA-N
MW1509.12 g/mol
LogP25.29
Rot. Bonds27

About iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole

iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole (PubChem CID 58059113) has the molecular formula C94H103IrN6 and a molecular weight of 1509.12 g/mol. Its IUPAC name is iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole.

Molecular Properties

Compound Nameiridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole
PubChem CID58059113
Molecular FormulaC94H103IrN6
Molecular Weight1509.12 g/mol
Exact Mass1508.79
IUPAC Nameiridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole
SMILESCc1ccccc1-c1cc(C(C)C)c(-n2ccnc2-c2[c-]cc(CCCC(CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)cc2)c(C(C)C)c1.[Ir+3]
InChIInChI=1S/C94H103N6.Ir/c1-61(2)83-55-77(80-34-19-16-25-67(80)13)56-84(62(3)4)89(83)98-52-49-95-92(98)74-43-37-71(38-44-74)31-22-28-70(29-23-32-72-39-45-75(46-40-72)93-96-50-53-99(93)90-85(63(5)6)57-78(58-86(90)64(7)8)81-35-20-17-26-68(81)14)30-24-33-73-41-47-76(48-42-73)94-97-51-54-100(94)91-87(65(9)10)59-79(60-88(91)66(11)12)82-36-21-18-27-69(82)15;/h16-21,25-27,34-43,45,47,49-66,70H,22-24,28-33H2,1-15H3;/q-3;+3
InChIKeyJJTIXDVQRQZXQH-UHFFFAOYSA-N
XLogP25.29
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001509.12
LogP ≤ 525.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole?
The IUPAC name of iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole (CID 58059113) is iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole.
What is the SMILES notation for iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole?
The canonical SMILES for iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole is Cc1ccccc1-c1cc(C(C)C)c(-n2ccnc2-c2[c-]cc(CCCC(CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)CCCc3c[c-]c(-c4nccn4-c4c(C(C)C)cc(-c5ccccc5C)cc4C(C)C)cc3)cc2)c(C(C)C)c1.[Ir+3].
What is the InChIKey of iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole?
The InChIKey is JJTIXDVQRQZXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H103N6.Ir/c1-61(2)83-55-77(80-34-19-16-25-67(80)13)56-84(62(3)4)89(83)98-52-49-95-92(98)74-43-37-71(38-44-74)31-22-28-70(29-23-32-72-39-45-75(46-40-72)93-96-50-53-99(93)90-85(63(5)6)57-78(58-86(90)64(7)8)81-35-20-17-26-68(81)14)30-24-33-73-41-47-76(48-42-73)94-97-51-54-100(94)91-87(65(9)10)59-79(60-88(91)66(11)12)82-36-21-18-27-69(82)15;/h16-21,25-27,34-43,45,47,49-66,70H,22-24,28-33H2,1-15H3;/q-3;+3.
What are the key properties of iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole?
iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole has a molecular weight of 1509.12 g/mol, XLogP of 25.29, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[4-[7-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]-4-[3-[4-[1-[4-(2-methylphenyl)-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-5-id-1-yl]propyl]heptyl]benzene-6-id-1-yl]imidazole is sourced from PubChem (CID 58059113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).