CID 164805432

C58H41IrN4 — CID 164805432

IUPAC—
SMILES[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4n4c5ccccc5c(C)c4c3c2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/C58H41N4.Ir/c1-39-48-18-10-12-22-55(48)62-56-23-13-11-21-51(56)57-52(58(39)62)35-47(38-61-57)50-20-9-8-19-49(50)46-33-42(26-24-40-28-30-53(59-36-40)44-14-4-2-5-15-44)32-43(34-46)27-25-41-29-31-54(60-37-41)45-16-6-3-7-17-45;/h2-14,16,18-20,22-23,28-38H,24-27H2,1H3;/q-3;+3/i24D2,25D2,26D2,27D2;
InChIKeyOXIPMLFDOFDJKT-FZZROVCOSA-N
MW994.26 g/mol
LogP13.53
Rot. Bonds10

About CID 164805432

CID 164805432 (PubChem CID 164805432) has the molecular formula C58H41IrN4 and a molecular weight of 994.26 g/mol.

Molecular Properties

Compound NameCID 164805432
PubChem CID164805432
Molecular FormulaC58H41IrN4
Molecular Weight994.26 g/mol
Exact Mass994.35
IUPAC Name—
SMILES[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4n4c5ccccc5c(C)c4c3c2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3]
InChIInChI=1S/C58H41N4.Ir/c1-39-48-18-10-12-22-55(48)62-56-23-13-11-21-51(56)57-52(58(39)62)35-47(38-61-57)50-20-9-8-19-49(50)46-33-42(26-24-40-28-30-53(59-36-40)44-14-4-2-5-15-44)32-43(34-46)27-25-41-29-31-54(60-37-41)45-16-6-3-7-17-45;/h2-14,16,18-20,22-23,28-38H,24-27H2,1H3;/q-3;+3/i24D2,25D2,26D2,27D2;
InChIKeyOXIPMLFDOFDJKT-FZZROVCOSA-N
XLogP13.53
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.26
LogP ≤ 513.53
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_3', 'substructure': 'N/A'}

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Related Compounds

CID 164805127
CID 164805127
CID 164805143
CID 164805143
CID 164805119
CID 164805119
CID 164805325
CID 164805325
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
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
CID 164803445
CID 164803445
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
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
5-[2-[3,5-bis(2-pyridin-3-ylethyl)phenyl]phenyl]-2-phenylpyridine;carbanide;iridium(3+)
CID 167363099
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
CID 153464073
iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 165149609

Frequently Asked Questions

What is the IUPAC name of CID 164805432?
The IUPAC name of CID 164805432 (CID 164805432) is not available.
What is the SMILES notation for CID 164805432?
The canonical SMILES for CID 164805432 is [2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C([2H])([2H])c1cc(-c2ccccc2-c2cnc3c4[c-]cccc4n4c5ccccc5c(C)c4c3c2)cc(C([2H])([2H])C([2H])([2H])c2ccc(-c3[c-]cccc3)nc2)c1.[Ir+3].
What is the InChIKey of CID 164805432?
The InChIKey is OXIPMLFDOFDJKT-FZZROVCOSA-N. The full InChI is InChI=1S/C58H41N4.Ir/c1-39-48-18-10-12-22-55(48)62-56-23-13-11-21-51(56)57-52(58(39)62)35-47(38-61-57)50-20-9-8-19-49(50)46-33-42(26-24-40-28-30-53(59-36-40)44-14-4-2-5-15-44)32-43(34-46)27-25-41-29-31-54(60-37-41)45-16-6-3-7-17-45;/h2-14,16,18-20,22-23,28-38H,24-27H2,1H3;/q-3;+3/i24D2,25D2,26D2,27D2;.
What are the key properties of CID 164805432?
CID 164805432 has a molecular weight of 994.26 g/mol, XLogP of 13.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805432 is sourced from PubChem (CID 164805432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).