CID 58954215

C75H60IrN9O4 — CID 58954215

IUPAC—
SMILES[Ir+3].[c-]1c2cccc1-c1ccc(cn1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2nc1.[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCO2
InChIInChI=1S/C38H30N4O2.C37H30N5O2.Ir/c1-7-33-29-13-17-31(18-14-29)43-23-3-5-27-11-21-35(39-25-27)37-9-2-10-38(42-37)36-22-12-28(26-40-36)6-4-24-44-32-19-15-30(16-20-32)34(8-1)41-33;1-7-28-21-29(8-1)33-18-14-31(25-41-33)44-20-4-6-27-12-16-35(39-23-27)37-10-2-9-36(42-37)34-15-11-26(22-38-34)5-3-19-43-30-13-17-32(28)40-24-30;/h1-2,7-13,15,17-22,25-26H,3-6,23-24H2;1-2,7-18,22-25H,3-6,19-20H2;/q-2;-1;+3
InChIKeyYIYYOFWWRFJZFH-UHFFFAOYSA-N
MW1343.58 g/mol
LogP15.34
Rot. Bonds

About CID 58954215

CID 58954215 (PubChem CID 58954215) has the molecular formula C75H60IrN9O4 and a molecular weight of 1343.58 g/mol.

Molecular Properties

Compound NameCID 58954215
PubChem CID58954215
Molecular FormulaC75H60IrN9O4
Molecular Weight1343.58 g/mol
Exact Mass1343.44
IUPAC Name—
SMILES[Ir+3].[c-]1c2cccc1-c1ccc(cn1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2nc1.[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCO2
InChIInChI=1S/C38H30N4O2.C37H30N5O2.Ir/c1-7-33-29-13-17-31(18-14-29)43-23-3-5-27-11-21-35(39-25-27)37-9-2-10-38(42-37)36-22-12-28(26-40-36)6-4-24-44-32-19-15-30(16-20-32)34(8-1)41-33;1-7-28-21-29(8-1)33-18-14-31(25-41-33)44-20-4-6-27-12-16-35(39-23-27)37-10-2-9-36(42-37)34-15-11-26(22-38-34)5-3-19-43-30-13-17-32(28)40-24-30;/h1-2,7-13,15,17-22,25-26H,3-6,23-24H2;1-2,7-18,22-25H,3-6,19-20H2;/q-2;-1;+3
InChIKeyYIYYOFWWRFJZFH-UHFFFAOYSA-N
XLogP15.34
TPSA152.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.58
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
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[(Z)-1-[5-(2-ethylhexoxy)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
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2-(1,1-Difluoro-2-methoxyethyl)-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]oxy]pyridine;2-(1,1-difluoro-2-methoxyethyl)-5-[[3-(2-methoxyphenyl)-2-pyridinyl]oxy]pyridine;ethane
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6-[1-[4-[[5-[[4-[1-[1-(2,3-Dihydrofuro[2,3-b]pyridin-6-yl)ethyl]piperidin-4-yl]oxy-6-methyl-2-pyridinyl]methyl]-2-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287231
1-[[6-(Difluoromethoxy)-3-pyridinyl]methyl]-4-propan-2-ylpiperazine;1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(2-methoxy-4-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(3-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-2-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(5-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-[(6-methoxy-3-pyridinyl)methyl]-4-propan-2-ylpiperazine;1-propan-2-yl-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine
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3-Tert-butyl-5-(difluoromethoxy)pyridine;5-tert-butyl-2-(difluoromethoxy)pyridine;5-tert-butyl-2-(difluoromethyl)pyridine;3-tert-butyl-5-fluoropyridine;5-tert-butyl-2-methoxy-3-methylpyridine;4-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxypyridine;5-tert-butyl-2-methoxy-3-(trifluoromethyl)pyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;3-tert-butylpyridine;3-tert-butyl-5-(trifluoromethyl)pyridine;4-tert-butyl-2-(trifluoromethyl)pyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
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2,2-Dimethylpropylbenzene;3-(2,2-dimethylpropyl)-5-(1-fluoroethyl)pyridine;3-(2,2-dimethylpropyl)-2-fluoropyridine;3-(2,2-dimethylpropyl)-5-fluoropyridine;2-(2,2-dimethylpropyl)-6-methoxypyridine;3-(2,2-dimethylpropyl)-2-methoxypyridine;3-(2,2-dimethylpropyl)-5-methoxypyridine;5-(2,2-dimethylpropyl)-2-methoxypyridine;3-(2,2-dimethylpropyl)-2-methylpyridine;3-(2,2-dimethylpropyl)-4-methylpyridine;tetrakis(3-(2,2-dimethylpropyl)-5-methylpyridine);tris(5-(2,2-dimethylpropyl)-2-methylpyridine);2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyridine
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2,6-dimethylpyridine;5-fluoro-2-methylpyridine;methane;5-methoxy-2-methylpyridine;1-methylcyclopenta-1,3-diene;tris(2-methylpyridine);4-methylpyridine;4-(6-methyl-3-pyridinyl)morpholine;3-methyl-2H-pyrrole;2-methyl-6-(trifluoromethyl)pyridine;toluene
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2,2-Dimethylpropylbenzene;3-(2,2-dimethylpropyl)-5-ethynylpyridine;3-(2,2-dimethylpropyl)-5-(1-fluoroethoxy)pyridine;3-(2,2-dimethylpropyl)-5-(1-fluoroethyl)pyridine;3-(2,2-dimethylpropyl)-2-fluoropyridine;5-(2,2-dimethylpropyl)-2-fluoropyridine;2-(2,2-dimethylpropyl)-6-methoxypyridine;3-(2,2-dimethylpropyl)-2-methoxypyridine;3-(2,2-dimethylpropyl)-5-methoxypyridine;5-(2,2-dimethylpropyl)-2-methoxypyridine;3-(2,2-dimethylpropyl)-2-methylpyridine;3-(2,2-dimethylpropyl)-4-methylpyridine;tetrakis(3-(2,2-dimethylpropyl)-5-methylpyridine);bis(5-(2,2-dimethylpropyl)-2-methylpyridine);2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyridine;3-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyridine;methane
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Frequently Asked Questions

What is the IUPAC name of CID 58954215?
The IUPAC name of CID 58954215 (CID 58954215) is not available.
What is the SMILES notation for CID 58954215?
The canonical SMILES for CID 58954215 is [Ir+3].[c-]1c2cccc1-c1ccc(cn1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCOc1ccc-2nc1.[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)CCCO2.
What is the InChIKey of CID 58954215?
The InChIKey is YIYYOFWWRFJZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O2.C37H30N5O2.Ir/c1-7-33-29-13-17-31(18-14-29)43-23-3-5-27-11-21-35(39-25-27)37-9-2-10-38(42-37)36-22-12-28(26-40-36)6-4-24-44-32-19-15-30(16-20-32)34(8-1)41-33;1-7-28-21-29(8-1)33-18-14-31(25-41-33)44-20-4-6-27-12-16-35(39-23-27)37-10-2-9-36(42-37)34-15-11-26(22-38-34)5-3-19-43-30-13-17-32(28)40-24-30;/h1-2,7-13,15,17-22,25-26H,3-6,23-24H2;1-2,7-18,22-25H,3-6,19-20H2;/q-2;-1;+3.
What are the key properties of CID 58954215?
CID 58954215 has a molecular weight of 1343.58 g/mol, XLogP of 15.34, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58954215 is sourced from PubChem (CID 58954215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).