CID 164805127

C60H40IrN5 — CID 164805127

IUPAC—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5c6cc7ccccc7cc6nc5c4c3)c2)cn1
InChIInChI=1S/C60H40N5.Ir/c1-3-13-44(14-4-1)54-29-27-40(37-61-54)23-25-42-31-43(26-24-41-28-30-55(62-38-41)45-15-5-2-6-16-45)33-48(32-42)50-19-9-10-20-51(50)49-34-53-59(63-39-49)52-21-11-12-22-57(52)65-58-36-47-18-8-7-17-46(47)35-56(58)64-60(53)65;/h1-13,15,17-20,22,27-39H,23-26H2;/q-3;+3
InChIKeyYOQHYOVFABJZPW-UHFFFAOYSA-N
MW1023.23 g/mol
LogP13.77
Rot. Bonds10

About CID 164805127

CID 164805127 (PubChem CID 164805127) has the molecular formula C60H40IrN5 and a molecular weight of 1023.23 g/mol.

Molecular Properties

Compound NameCID 164805127
PubChem CID164805127
Molecular FormulaC60H40IrN5
Molecular Weight1023.23 g/mol
Exact Mass1023.29
IUPAC Name—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5c6cc7ccccc7cc6nc5c4c3)c2)cn1
InChIInChI=1S/C60H40N5.Ir/c1-3-13-44(14-4-1)54-29-27-40(37-61-54)23-25-42-31-43(26-24-41-28-30-55(62-38-41)45-15-5-2-6-16-45)33-48(32-42)50-19-9-10-20-51(50)49-34-53-59(63-39-49)52-21-11-12-22-57(52)65-58-36-47-18-8-7-17-46(47)35-56(58)64-60(53)65;/h1-13,15,17-20,22,27-39H,23-26H2;/q-3;+3
InChIKeyYOQHYOVFABJZPW-UHFFFAOYSA-N
XLogP13.77
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.23
LogP ≤ 513.77
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 164805143
CID 164805143
CID 164805432
CID 164805432
4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 164805303
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
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-(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
CID 164805119
CID 164805119
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)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
CID 165149028
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450

Frequently Asked Questions

What is the IUPAC name of CID 164805127?
The IUPAC name of CID 164805127 (CID 164805127) is not available.
What is the SMILES notation for CID 164805127?
The canonical SMILES for CID 164805127 is [Ir+3].[c-]1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c5[c-]cccc5n5c6cc7ccccc7cc6nc5c4c3)c2)cn1.
What is the InChIKey of CID 164805127?
The InChIKey is YOQHYOVFABJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N5.Ir/c1-3-13-44(14-4-1)54-29-27-40(37-61-54)23-25-42-31-43(26-24-41-28-30-55(62-38-41)45-15-5-2-6-16-45)33-48(32-42)50-19-9-10-20-51(50)49-34-53-59(63-39-49)52-21-11-12-22-57(52)65-58-36-47-18-8-7-17-46(47)35-56(58)64-60(53)65;/h1-13,15,17-20,22,27-39H,23-26H2;/q-3;+3.
What are the key properties of CID 164805127?
CID 164805127 has a molecular weight of 1023.23 g/mol, XLogP of 13.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805127 is sourced from PubChem (CID 164805127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).