3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)

C69H61IrN5-6 — CID 58435186

IUPAC3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)
SMILES[Ir].[c-]1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1C1CC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC[N-]1.[c-]1ccccc1C1CCCC[N-]1.[c-]1ccccc1C1CCCC[N-]1
InChIInChI=1S/C47H35N3.2C11H13N.Ir/c1-2-10-37(11-3-1)49-46-17-9-6-14-41(46)42-30-35(24-27-47(42)49)32-18-20-34(21-19-32)43-31-36(28-29-48-43)33-22-25-38(26-23-33)50-44-15-7-4-12-39(44)40-13-5-8-16-45(40)50;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-27,30,36,43H,28-29,31H2;2*1-3,6,11H,4-5,8-9H2;/q3*-2;
InChIKeyRFDVHYRBIAZFRU-UHFFFAOYSA-N
MW1152.50 g/mol
LogP18.51
Rot. Bonds7

About 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)

3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide) (PubChem CID 58435186) has the molecular formula C69H61IrN5-6 and a molecular weight of 1152.50 g/mol. Its IUPAC name is 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide).

Molecular Properties

Compound Name3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)
PubChem CID58435186
Molecular FormulaC69H61IrN5-6
Molecular Weight1152.50 g/mol
Exact Mass1152.46
IUPAC Name3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)
SMILES[Ir].[c-]1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1C1CC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC[N-]1.[c-]1ccccc1C1CCCC[N-]1.[c-]1ccccc1C1CCCC[N-]1
InChIInChI=1S/C47H35N3.2C11H13N.Ir/c1-2-10-37(11-3-1)49-46-17-9-6-14-41(46)42-30-35(24-27-47(42)49)32-18-20-34(21-19-32)43-31-36(28-29-48-43)33-22-25-38(26-23-33)50-44-15-7-4-12-39(44)40-13-5-8-16-45(40)50;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-27,30,36,43H,28-29,31H2;2*1-3,6,11H,4-5,8-9H2;/q3*-2;
InChIKeyRFDVHYRBIAZFRU-UHFFFAOYSA-N
XLogP18.51
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.50
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-carboline-9-yl)nonyl]-1,2,3,4-tetrahydro-beta-carboline
CID 46222450
2-methyl-5-[9-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)nonyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186442
9-[[4-(1,2,3,4-Tetrahydrocarbazol-9-ylmethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazole
CID 71578978
2-methyl-5-[6-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)hexyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186439
2-methyl-5-[7-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)heptyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186440
2-methyl-5-[8-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)octyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 122186441
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945
2,2'-Bis(4-(carbazol-9-yl)phenyl)-biphenyl
CID 57935312
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845
Bis(3,5-di(9H-carbazol-9-yl)phenyl)diphenylsilane
CID 59770816

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)?
The IUPAC name of 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide) (CID 58435186) is 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide).
What is the SMILES notation for 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)?
The canonical SMILES for 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide) is [Ir].[c-]1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1C1CC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)CC[N-]1.[c-]1ccccc1C1CCCC[N-]1.[c-]1ccccc1C1CCCC[N-]1.
What is the InChIKey of 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)?
The InChIKey is RFDVHYRBIAZFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3.2C11H13N.Ir/c1-2-10-37(11-3-1)49-46-17-9-6-14-41(46)42-30-35(24-27-47(42)49)32-18-20-34(21-19-32)43-31-36(28-29-48-43)33-22-25-38(26-23-33)50-44-15-7-4-12-39(44)40-13-5-8-16-45(40)50;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-27,30,36,43H,28-29,31H2;2*1-3,6,11H,4-5,8-9H2;/q3*-2;.
What are the key properties of 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide)?
3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide) has a molecular weight of 1152.50 g/mol, XLogP of 18.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-carbazol-9-ylphenyl)piperidin-1-id-2-yl]benzene-5-id-1-yl]-9-phenylcarbazole;iridium;bis(2-phenylpiperidin-1-ide) is sourced from PubChem (CID 58435186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).