CID 157308888

C172H120Ir4N16-8 — CID 157308888

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21
InChIInChI=1S/4C23H15N2.4C20H15N2.4Ir/c2*1-2-10-18-17(9-1)19-11-3-5-13-21(19)25(23-15-7-8-16-24-23)22-14-6-4-12-20(18)22;2*1-2-9-17(10-3-1)25-22-15-7-6-13-20(22)18-11-4-5-12-19(18)21-14-8-16-24-23(21)25;4*1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;;;;/h2*1-13,15-16H;2*1-9,11-16H;4*3-10,12H,1-2H3;;;;/q8*-1;;;;
InChIKeyQFMTTYDRQDNNAI-UHFFFAOYSA-N
MW3179.83 g/mol
LogP42.46
Rot. Bonds4

About CID 157308888

CID 157308888 (PubChem CID 157308888) has the molecular formula C172H120Ir4N16-8 and a molecular weight of 3179.83 g/mol.

Molecular Properties

Compound NameCID 157308888
PubChem CID157308888
Molecular FormulaC172H120Ir4N16-8
Molecular Weight3179.83 g/mol
Exact Mass3180.84
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21
InChIInChI=1S/4C23H15N2.4C20H15N2.4Ir/c2*1-2-10-18-17(9-1)19-11-3-5-13-21(19)25(23-15-7-8-16-24-23)22-14-6-4-12-20(18)22;2*1-2-9-17(10-3-1)25-22-15-7-6-13-20(22)18-11-4-5-12-19(18)21-14-8-16-24-23(21)25;4*1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;;;;/h2*1-13,15-16H;2*1-9,11-16H;4*3-10,12H,1-2H3;;;;/q8*-1;;;;
InChIKeyQFMTTYDRQDNNAI-UHFFFAOYSA-N
XLogP42.46
TPSA135.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003179.83
LogP ≤ 542.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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iridium(3+);phenylbenzene;10-pyridin-2-yl-1H-phenoxazin-1-ide
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Frequently Asked Questions

What is the IUPAC name of CID 157308888?
The IUPAC name of CID 157308888 (CID 157308888) is not available.
What is the SMILES notation for CID 157308888?
The canonical SMILES for CID 157308888 is CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.CC1(C)c2ccc[c-]c2-n2c3ncccc3c3cccc1c32.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1cccc2c1N(c1ccccn1)c1ccccc1-c1ccccc1-2.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21.[c-]1ccccc1N1c2ccccc2-c2ccccc2-c2cccnc21.
What is the InChIKey of CID 157308888?
The InChIKey is QFMTTYDRQDNNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H15N2.4C20H15N2.4Ir/c2*1-2-10-18-17(9-1)19-11-3-5-13-21(19)25(23-15-7-8-16-24-23)22-14-6-4-12-20(18)22;2*1-2-9-17(10-3-1)25-22-15-7-6-13-20(22)18-11-4-5-12-19(18)21-14-8-16-24-23(21)25;4*1-20(2)15-9-3-4-11-17(15)22-18-13(7-5-10-16(18)20)14-8-6-12-21-19(14)22;;;;/h2*1-13,15-16H;2*1-9,11-16H;4*3-10,12H,1-2H3;;;;/q8*-1;;;;.
What are the key properties of CID 157308888?
CID 157308888 has a molecular weight of 3179.83 g/mol, XLogP of 42.46, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157308888 is sourced from PubChem (CID 157308888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).