CID 164805119

C64H42IrN5 — CID 164805119

IUPAC—
SMILES[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4c4cnc5c6cc(-c7ccccc7)ccc6c2c3n45)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/C64H42N5.Ir/c1-4-14-46(15-5-1)49-30-31-54-56(37-49)64-68-41-60-53-22-12-13-23-55(53)62-63(69(60)64)61(54)57(40-67-62)52-21-11-10-20-51(52)50-35-44(26-24-42-28-32-58(65-38-42)47-16-6-2-7-17-47)34-45(36-50)27-25-43-29-33-59(66-39-43)48-18-8-3-9-19-48;/h1-16,18,20-22,28-41H,24-27H2;/q-3;+3/i24D2,25D2,26D2,27D2;
InChIKeyOTGKCDGYPGYOJO-FZZROVCOSA-N
MW1081.34 g/mol
LogP14.87
Rot. Bonds11

About CID 164805119

CID 164805119 (PubChem CID 164805119) has the molecular formula C64H42IrN5 and a molecular weight of 1081.34 g/mol.

Molecular Properties

Compound NameCID 164805119
PubChem CID164805119
Molecular FormulaC64H42IrN5
Molecular Weight1081.34 g/mol
Exact Mass1081.36
IUPAC Name—
SMILES[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4c4cnc5c6cc(-c7ccccc7)ccc6c2c3n45)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/C64H42N5.Ir/c1-4-14-46(15-5-1)49-30-31-54-56(37-49)64-68-41-60-53-22-12-13-23-55(53)62-63(69(60)64)61(54)57(40-67-62)52-21-11-10-20-51(52)50-35-44(26-24-42-28-32-58(65-38-42)47-16-6-2-7-17-47)34-45(36-50)27-25-43-29-33-59(66-39-43)48-18-8-3-9-19-48;/h1-16,18,20-22,28-41H,24-27H2;/q-3;+3/i24D2,25D2,26D2,27D2;
InChIKeyOTGKCDGYPGYOJO-FZZROVCOSA-N
XLogP14.87
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.34
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 164805432
CID 164805432
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
CID 164805325
CID 164805325
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
CID 164805127
CID 164805127
CID 164805143
CID 164805143
2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148611
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)
CID 165149542
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
CID 164717219
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
CID 164805281
CID 164805281

Frequently Asked Questions

What is the IUPAC name of CID 164805119?
The IUPAC name of CID 164805119 (CID 164805119) is not available.
What is the SMILES notation for CID 164805119?
The canonical SMILES for CID 164805119 is [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4c4cnc5c6cc(-c7ccccc7)ccc6c2c3n45)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3].
What is the InChIKey of CID 164805119?
The InChIKey is OTGKCDGYPGYOJO-FZZROVCOSA-N. The full InChI is InChI=1S/C64H42N5.Ir/c1-4-14-46(15-5-1)49-30-31-54-56(37-49)64-68-41-60-53-22-12-13-23-55(53)62-63(69(60)64)61(54)57(40-67-62)52-21-11-10-20-51(52)50-35-44(26-24-42-28-32-58(65-38-42)47-16-6-2-7-17-47)34-45(36-50)27-25-43-29-33-59(66-39-43)48-18-8-3-9-19-48;/h1-16,18,20-22,28-41H,24-27H2;/q-3;+3/i24D2,25D2,26D2,27D2;.
What are the key properties of CID 164805119?
CID 164805119 has a molecular weight of 1081.34 g/mol, XLogP of 14.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805119 is sourced from PubChem (CID 164805119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).