CID 164805143

C52H36IrN5 — CID 164805143

IUPAC—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5cncc5c4c3)c2)cn1
InChIInChI=1S/C52H36N5.Ir/c1-3-11-40(12-4-1)48-25-23-36(31-54-48)19-21-38-27-39(22-20-37-24-26-49(55-32-37)41-13-5-2-6-14-41)29-42(28-38)44-15-7-8-16-45(44)43-30-47-51-34-53-35-57(51)50-18-10-9-17-46(50)52(47)56-33-43;/h1-11,13,15-16,18,23-35H,19-22H2;/q-3;+3
InChIKeyPPHWKCCEWDRXAU-UHFFFAOYSA-N
MW923.11 g/mol
LogP11.46
Rot. Bonds10

About CID 164805143

CID 164805143 (PubChem CID 164805143) has the molecular formula C52H36IrN5 and a molecular weight of 923.11 g/mol.

Molecular Properties

Compound NameCID 164805143
PubChem CID164805143
Molecular FormulaC52H36IrN5
Molecular Weight923.11 g/mol
Exact Mass923.26
IUPAC Name—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5cncc5c4c3)c2)cn1
InChIInChI=1S/C52H36N5.Ir/c1-3-11-40(12-4-1)48-25-23-36(31-54-48)19-21-38-27-39(22-20-37-24-26-49(55-32-37)41-13-5-2-6-14-41)29-42(28-38)44-15-7-8-16-45(44)43-30-47-51-34-53-35-57(51)50-18-10-9-17-46(50)52(47)56-33-43;/h1-11,13,15-16,18,23-35H,19-22H2;/q-3;+3
InChIKeyPPHWKCCEWDRXAU-UHFFFAOYSA-N
XLogP11.46
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 511.46
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_3', 'substructure': 'N/A'}

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Related Compounds

CID 164805127
CID 164805127
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
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
CID 153464073
5-[2-[3,5-bis(2-pyridin-3-ylethyl)phenyl]phenyl]-2-phenylpyridine;carbanide;iridium(3+)
CID 167363099
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
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-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
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
CID 164805119
CID 164805119
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
CID 165149028

Frequently Asked Questions

What is the IUPAC name of CID 164805143?
The IUPAC name of CID 164805143 (CID 164805143) is not available.
What is the SMILES notation for CID 164805143?
The canonical SMILES for CID 164805143 is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5cncc5c4c3)c2)cn1.
What is the InChIKey of CID 164805143?
The InChIKey is PPHWKCCEWDRXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N5.Ir/c1-3-11-40(12-4-1)48-25-23-36(31-54-48)19-21-38-27-39(22-20-37-24-26-49(55-32-37)41-13-5-2-6-14-41)29-42(28-38)44-15-7-8-16-45(44)43-30-47-51-34-53-35-57(51)50-18-10-9-17-46(50)52(47)56-33-43;/h1-11,13,15-16,18,23-35H,19-22H2;/q-3;+3.
What are the key properties of CID 164805143?
CID 164805143 has a molecular weight of 923.11 g/mol, XLogP of 11.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805143 is sourced from PubChem (CID 164805143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).