CID 158175345

C172H168Ir4N20 — CID 158175345

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C26H19N2.4C13H11N3.8C2H6.4Ir/c2*1-26(2)21-13-5-6-15-23(21)28-24-19(11-7-14-22(24)26)17-9-3-4-10-18(17)20-12-8-16-27-25(20)28;2*1-26(2)21-13-7-12-20-18-10-4-3-9-17(18)19-11-5-6-15-23(19)28(24(20)21)25-22(26)14-8-16-27-25;4*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;8*1-2;;;;/h4*3-14,16H,1-2H3;4*2-6,8-10H,1H3;8*1-2H3;;;;/q4*-1;4*-2;;;;;;;;;4*+3
InChIKeyWIZABKHBIHNDOA-UHFFFAOYSA-N
MW3284.24 g/mol
LogP45.11
Rot. Bonds4

About CID 158175345

CID 158175345 (PubChem CID 158175345) has the molecular formula C172H168Ir4N20 and a molecular weight of 3284.24 g/mol.

Molecular Properties

Compound NameCID 158175345
PubChem CID158175345
Molecular FormulaC172H168Ir4N20
Molecular Weight3284.24 g/mol
Exact Mass3285.23
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C26H19N2.4C13H11N3.8C2H6.4Ir/c2*1-26(2)21-13-5-6-15-23(21)28-24-19(11-7-14-22(24)26)17-9-3-4-10-18(17)20-12-8-16-27-25(20)28;2*1-26(2)21-13-7-12-20-18-10-4-3-9-17(18)19-11-5-6-15-23(19)28(24(20)21)25-22(26)14-8-16-27-25;4*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;8*1-2;;;;/h4*3-14,16H,1-2H3;4*2-6,8-10H,1H3;8*1-2H3;;;;/q4*-1;4*-2;;;;;;;;;4*+3
InChIKeyWIZABKHBIHNDOA-UHFFFAOYSA-N
XLogP45.11
TPSA142.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003284.24
LogP ≤ 545.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

CID 157308888
CID 157308888
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155625565
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
CID 164734072
CID 164734072
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
CID 156667342
CID 156667342
9,9-dimethyl-10-phenyl-3-[3-(2-pyridin-2-ylpropan-2-yl)-2H-imidazol-2-id-1-yl]-4H-acridin-4-ide;platinum
CID 153445094
bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide);platinum;bis(pyrido[2,3-b]indol-9-ide)
CID 176621912
CID 158832497
CID 158832497
1,5-bis(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;tris(iridium);1-phenyl-3-(2-phenylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide;3-phenyl-1-(2-phenylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide
CID 158893903
CID 162494045
CID 162494045
CID 160809287
CID 160809287

Frequently Asked Questions

What is the IUPAC name of CID 158175345?
The IUPAC name of CID 158175345 (CID 158175345) is not available.
What is the SMILES notation for CID 158175345?
The canonical SMILES for CID 158175345 is CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2ccc[c-]c2N2c3ncccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CC1(C)c2cccnc2N2c3[c-]cccc3-c3ccccc3-c3cccc1c32.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158175345?
The InChIKey is WIZABKHBIHNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H19N2.4C13H11N3.8C2H6.4Ir/c2*1-26(2)21-13-5-6-15-23(21)28-24-19(11-7-14-22(24)26)17-9-3-4-10-18(17)20-12-8-16-27-25(20)28;2*1-26(2)21-13-7-12-20-18-10-4-3-9-17(18)19-11-5-6-15-23(19)28(24(20)21)25-22(26)14-8-16-27-25;4*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;8*1-2;;;;/h4*3-14,16H,1-2H3;4*2-6,8-10H,1H3;8*1-2H3;;;;/q4*-1;4*-2;;;;;;;;;4*+3.
What are the key properties of CID 158175345?
CID 158175345 has a molecular weight of 3284.24 g/mol, XLogP of 45.11, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158175345 is sourced from PubChem (CID 158175345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).