CID 176880792

C31H22IrNO- — CID 176880792

IUPAC—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C31H22NO.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-32-31-27-15-21-5-3-4-6-22(21)16-28(27)33-29(30(24)31)17-26(23)25(20)14-19;/h3-12,14,16-18H,13H2,1-2H3;/q-1;
InChIKeyOZCRSDSVYFSCMQ-UHFFFAOYSA-N
MW616.74 g/mol
LogP8.46
Rot. Bonds2

About CID 176880792

CID 176880792 (PubChem CID 176880792) has the molecular formula C31H22IrNO- and a molecular weight of 616.74 g/mol.

Molecular Properties

Compound NameCID 176880792
PubChem CID176880792
Molecular FormulaC31H22IrNO-
Molecular Weight616.74 g/mol
Exact Mass617.13
IUPAC Name—
SMILESCC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C31H22NO.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-32-31-27-15-21-5-3-4-6-22(21)16-28(27)33-29(30(24)31)17-26(23)25(20)14-19;/h3-12,14,16-18H,13H2,1-2H3;/q-1;
InChIKeyOZCRSDSVYFSCMQ-UHFFFAOYSA-N
XLogP8.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
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CID 166496784

Frequently Asked Questions

What is the IUPAC name of CID 176880792?
The IUPAC name of CID 176880792 (CID 176880792) is not available.
What is the SMILES notation for CID 176880792?
The canonical SMILES for CID 176880792 is CC(C)Cc1ccc2ccc3c4ccnc5c4c(cc3c2c1)Oc1cc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176880792?
The InChIKey is OZCRSDSVYFSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22NO.Ir/c1-18(2)13-19-7-8-20-9-10-23-24-11-12-32-31-27-15-21-5-3-4-6-22(21)16-28(27)33-29(30(24)31)17-26(23)25(20)14-19;/h3-12,14,16-18H,13H2,1-2H3;/q-1;.
What are the key properties of CID 176880792?
CID 176880792 has a molecular weight of 616.74 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880792 is sourced from PubChem (CID 176880792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).