CID 164805401

C59H40IrN5 — CID 164805401

IUPAC—
SMILESCc1cccc(-c2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(CCc3c[c-]c(-c4ccccn4)cc3)c2)c1-c1c[c-]c2c3nccc4c5ccccc5c5cnn(c2c1)c5c43.[Ir+3]
InChIInChI=1S/C59H40N5.Ir/c1-38-9-8-12-47(56(38)45-27-28-51-55(36-45)64-59-52(37-63-64)49-11-3-2-10-48(49)50-29-32-62-58(51)57(50)59)46-34-41(17-15-39-19-23-43(24-20-39)53-13-4-6-30-60-53)33-42(35-46)18-16-40-21-25-44(26-22-40)54-14-5-7-31-61-54;/h2-14,19-23,25,27,29-37H,15-18H2,1H3;/q-3;+3
InChIKeyRWAZSVDGJJWACQ-UHFFFAOYSA-N
MW1011.22 g/mol
LogP13.51
Rot. Bonds10

About CID 164805401

CID 164805401 (PubChem CID 164805401) has the molecular formula C59H40IrN5 and a molecular weight of 1011.22 g/mol.

Molecular Properties

Compound NameCID 164805401
PubChem CID164805401
Molecular FormulaC59H40IrN5
Molecular Weight1011.22 g/mol
Exact Mass1011.29
IUPAC Name—
SMILESCc1cccc(-c2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(CCc3c[c-]c(-c4ccccn4)cc3)c2)c1-c1c[c-]c2c3nccc4c5ccccc5c5cnn(c2c1)c5c43.[Ir+3]
InChIInChI=1S/C59H40N5.Ir/c1-38-9-8-12-47(56(38)45-27-28-51-55(36-45)64-59-52(37-63-64)49-11-3-2-10-48(49)50-29-32-62-58(51)57(50)59)46-34-41(17-15-39-19-23-43(24-20-39)53-13-4-6-30-60-53)33-42(35-46)18-16-40-21-25-44(26-22-40)54-14-5-7-31-61-54;/h2-14,19-23,25,27,29-37H,15-18H2,1H3;/q-3;+3
InChIKeyRWAZSVDGJJWACQ-UHFFFAOYSA-N
XLogP13.51
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.22
LogP ≤ 513.51
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

[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)
CID 165149513
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 165148822
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
2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
CID 165148749
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)
CID 165148226
CID 177070702
CID 177070702
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 165149173
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)
CID 153319864
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 166565448
4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297658
4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
CID 165148277
4-[2,6-dimethyl-4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048518

Frequently Asked Questions

What is the IUPAC name of CID 164805401?
The IUPAC name of CID 164805401 (CID 164805401) is not available.
What is the SMILES notation for CID 164805401?
The canonical SMILES for CID 164805401 is Cc1cccc(-c2cc(CCc3c[c-]c(-c4ccccn4)cc3)cc(CCc3c[c-]c(-c4ccccn4)cc3)c2)c1-c1c[c-]c2c3nccc4c5ccccc5c5cnn(c2c1)c5c43.[Ir+3].
What is the InChIKey of CID 164805401?
The InChIKey is RWAZSVDGJJWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N5.Ir/c1-38-9-8-12-47(56(38)45-27-28-51-55(36-45)64-59-52(37-63-64)49-11-3-2-10-48(49)50-29-32-62-58(51)57(50)59)46-34-41(17-15-39-19-23-43(24-20-39)53-13-4-6-30-60-53)33-42(35-46)18-16-40-21-25-44(26-22-40)54-14-5-7-31-61-54;/h2-14,19-23,25,27,29-37H,15-18H2,1H3;/q-3;+3.
What are the key properties of CID 164805401?
CID 164805401 has a molecular weight of 1011.22 g/mol, XLogP of 13.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805401 is sourced from PubChem (CID 164805401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).